Ethyl 2-benzenesulfonamido-4-methylpentanoate

Muhammad Danish

Ethyl 2-benzenesulfonamido-4-methylpentanoate

Muhammad Danish

2012, Acta Crystallographica Section E Structure Reports Online

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In the title compound, C 14 H 21 NO 4 S, the O-SO angle is 120.06 (11) , with the S atom adopting a distorted tetrahedral geometry. In the crystal, N-HÁ Á ÁO hydrogen bonds connect the molecules along the a axis, generating an infinite chain. The disordered C atoms of the isobutyl group were refined with the CC distances restrained to 1.52 (1) Å and the occupancy ratio refined to 0.504 (3):0.496 (3).

organic compounds Acta Crystallographica Section E Orthorhombic, P21 21 21 a = 5.3084 (3) Å b = 9.5507 (7) Å c = 31.315 (2) Å V = 1587.66 (19) Å3 Structure Reports Online ISSN 1600-5368 Z=4 Mo K radiation = 0.22 mm1 T = 296 K 0.41 0.37 0.34 mm Data collection Ethyl 2-benzenesulfonamido-4-methylpentanoate Muhammad Nadeem Arshad,a* Muhammad Danish,b* Muhammad Nawaz Tahir,c Savera Khalidb and Abdullah M. Asirid,a a Center of Excellence for Advanced Materials Research (CEAMR), Faculty of Science, King Abdulaziz University, PO Box 80203, Jeddah 21589, Saudi Arabia, b Department of Chemistry, University of Gujrat, Gujrat 50700, Pakistan, c Department of Physics, University of Sargodha, Sargodha, Pakistan, and dChemistry Department, Faculty of Science, King Abdulaziz University, PO Box 80203, Jeddah 21589, Saudi Arabia Correspondence e-mail: [email protected], [email protected] Bruker Kappa APEXII CCD diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2007) Tmin = 0.917, Tmax = 0.930 12652 measured reflections 3081 independent reflections 2701 reflections with I > 2(I) Rint = 0.024 Refinement R[F 2 > 2(F 2)] = 0.039 wR(F 2) = 0.098 S = 1.04 3081 reflections 223 parameters 4 restraints H atoms treated by a mixture of independent and constrained refinement max = 0.17 e Å3 min = 0.23 e Å3 Absolute structure: Flack (1983), 1220 Friedel pairs Flack parameter: 0.01 (9) Table 1 Received 6 August 2012; accepted 1 September 2012 Hydrogen-bond geometry (Å, ). Key indicators: single-crystal X-ray study; T = 296 K; mean (C–C) = 0.004 Å; disorder in main residue; R factor = 0.039; wR factor = 0.098; data-to-parameter ratio = 13.8. D—H A N1—H1 O1 i D—H H A D A D—H A 0.86 2.20 3.032 (2) 162 Symmetry code: (i) x þ 1; y; z. In the title compound, C14H21NO4S, the O—S—O angle is 120.06 (11) , with the S atom adopting a distorted tetrahedral geometry. In the crystal, N—H O hydrogen bonds connect the molecules along the a axis, generating an infinite chain. The disordered C atoms of the isobutyl group were refined with the C—C distances restrained to 1.52 (1) Å and the occupancy ratio refined to 0.504 (3):0.496 (3). Related literature For related structures, see: Arshad et al. (2010, 2012). Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: WinGX (Farrugia, 1999) and X-SEED (Barbour, 2001). The authors acknowledge the University of Sargodha, Pakistan, for providing diffraction facilities at the Department of Physics. Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BT5998). References Experimental Crystal data C14H21NO4S o2874 Mr = 299.38 Arshad et al. Arshad, M. N., Danish, M., Tahir, M. N., Khalid, S. & Asiri, A. M. (2012). Acta Cryst. E68, o2573. Arshad, M. N., Mubashar-ur-Rehman, H., Khan, I. U., Shafiq, M. & Lo, K. M. (2010). Acta Cryst. E66, o541. Barbour, L. J. (2001). J. Supramol. Chem. 1, 189-191. Bruker (2007). SADABS, APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837–838. Flack, H. D. (1983). Acta Cryst. A39, 876–881. Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Spek, A. L. (2009). Acta Cryst. D65, 148–155. doi:10.1107/S1600536812037658 Acta Cryst. (2012). E68, o2874 supporting information supporting information Acta Cryst. (2012). E68, o2874 [https://doi.org/10.1107/S1600536812037658] Ethyl 2-benzenesulfonamido-4-methylpentanoate Muhammad Nadeem Arshad, Muhammad Danish, Muhammad Nawaz Tahir, Savera Khalid and Abdullah M. Asiri S1. Comment We report the crystal structure of title compound in continuation to our work on synthesis of sulfonamide derived from amino acids (Arshad et al., 2010; Arshad et al., 2012). The methylester moiety (C7/C8/O3/O4/C9/C10) is almost planer with r. m. s. deviation of 0.0113 (2) Å and is oriented at dihedral angle of 21.37 (13)° with respect to the aromatic ring (C1—C6). The S atom adopts a distorted tetrahedral geometry and the bond angles are in comparison with the already published compound 4-methyl-2- (2-nitrobenzenesulfonamido)pentanoic acid (Arshad et al., 2012). The crystal structure shows intermolecular N—H···O hydrogen bonds connecting the molecules to a chain running along the a axis (Table. 1, Fig. 2). The isobutyl group is disordered over two positions with occupancies of 0.504 (3):0.496 (3) for (C11A—C14A) & (C11B—C14B) respectively. S2. Experimental 4-Methyl-2-[(phenylsulfonyl)amino]pentanoic acid (0.20 g, 0.738 mmol) added to the mixture of NaH (0.035g, 1.47 mmol) in dimethylformamide (5 mL). The mixture was stirred for 15 mins followed by addition of ethyliodide (0.135 g, 0.86 mmol). Stirring was continued for 3-4 h and then mixture was poured on ice, precipitate obtained was filtered off, washed with water and recrystalized in ethylacetate under slow evaporation to give yellow crystal. S3. Refinement The early refinement showed that there are two conformations of isobutyl moiety (C11–C14). These were refined anisotropically with distance restraint and the occupancy ratio was found 0.504 (3):0.496 (3). The H-atoms were positioned geometrically (C–H = 0.93–0.98 Å, N—H = 0.86 Å) and refined as riding with Uiso(H) = kUeq(C, N), where k = 1.5 for methyl and k = 1.2 for all other H-atoms. Acta Cryst. (2012). E68, o2874 sup-1 supporting information Figure 1 The labelled molecular structure of (I) with 50% displacement ellipsoids. Acta Cryst. (2012). E68, o2874 sup-2 supporting information Figure 2 Unit cell packing showing hydrogen bonds, drawn using dashed lines. Ethyl 2-benzenesulfonamido-4-methylpentanoate Crystal data C14H21NO4S Mr = 299.38 Orthorhombic, P212121 Hall symbol: P 2ac 2ab a = 5.3084 (3) Å b = 9.5507 (7) Å c = 31.315 (2) Å V = 1587.66 (19) Å3 Z=4 F(000) = 640 Dx = 1.252 Mg m−3 Mo Kα radiation, λ = 0.71073 Å Cell parameters from 5078 reflections θ = 2.5–24.4° µ = 0.22 mm−1 T = 296 K Prismatic, yellow 0.41 × 0.37 × 0.34 mm Data collection Bruker Kappa APEXII CCD diffractometer Radiation source: fine-focus sealed tube Graphite monochromator φ and ω scans Absorption correction: multi-scan (SADABS; Bruker, 2007) Tmin = 0.917, Tmax = 0.930 12652 measured reflections 3081 independent reflections 2701 reflections with I > 2σ(I) Rint = 0.024 θmax = 26.0°, θmin = 2.2° h = −6→6 k = −10→11 l = −38→37 Refinement Refinement on F2 Least-squares matrix: full R[F2 > 2σ(F2)] = 0.039 wR(F2) = 0.098 S = 1.04 3081 reflections 223 parameters 4 restraints Primary atom site location: structure-invariant direct methods Secondary atom site location: difference Fourier map Hydrogen site location: inferred from neighbouring sites H atoms treated by a mixture of independent and constrained refinement w = 1/[σ2(Fo2) + (0.0506P)2 + 0.2498P] where P = (Fo2 + 2Fc2)/3 (Δ/σ)max < 0.001 Δρmax = 0.17 e Å−3 Δρmin = −0.23 e Å−3 Absolute structure: Flack (1983), 1220 Friedel pairs Absolute structure parameter: 0.01 (9) Special details Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Acta Cryst. (2012). E68, o2874 sup-3 supporting information Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) S1 O1 O2 O3 O4 N1 H1 C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 H6 C7 H7A H7B C8 C9 H9A H9B C10 H10A H10B H10C C11A H11A H11B C12A H12A C13A H13A H13B H13C C14A H14A H14B H14C C11B H11C H11D x y z Uiso*/Ueq 0.68578 (10) 0.4508 (3) 0.7870 (4) 0.9729 (3) 0.6446 (3) 0.8935 (3) 1.0426 0.6547 (4) 0.8230 (5) 0.9491 0.8025 (6) 0.9157 0.6176 (6) 0.6048 0.4501 (6) 0.3238 0.4679 (5) 0.3558 0.8389 (4) 0.6742 0.6744 0.8294 (4) 0.6135 (5) 0.5766 0.7665 0.4024 (5) 0.2535 0.3728 0.4434 1.0382 (19) 1.2049 1.0227 1.0033 (10) 1.0898 1.1548 (15) 1.3229 1.1612 1.0751 0.7472 (11) 0.6591 0.6551 0.7628 1.034 (3) 1.0500 1.1919 −0.19267 (6) −0.18269 (19) −0.32649 (16) 0.16642 (16) 0.22241 (16) −0.11735 (19) −0.1524 −0.0963 (2) −0.1196 (3) −0.1866 −0.0431 (3) −0.0582 0.0547 (3) 0.1058 0.0782 (3) 0.1448 0.0031 (2) 0.0195 0.0075 (2) −0.0049 −0.0049 0.1402 (2) 0.3561 (3) 0.3403 0.4112 0.4301 (3) 0.3732 0.5173 0.4478 0.0138 (11) 0.0103 0.1010 −0.1090 (5) −0.1889 −0.0698 (8) −0.0439 −0.1486 0.0076 −0.1593 (7) −0.1909 −0.0840 −0.2351 0.0378 (12) −0.0496 0.0496 0.10068 (2) 0.12304 (6) 0.09014 (6) 0.09996 (6) 0.14150 (5) 0.13029 (6) 0.1315 0.05333 (7) 0.02036 (9) 0.0232 −0.01669 (9) −0.0389 −0.02112 (9) −0.0463 0.01152 (9) 0.0083 0.04935 (9) 0.0716 0.15512 (7) 0.1687 0.1688 0.12817 (7) 0.11924 (8) 0.0893 0.1213 0.13998 (9) 0.1385 0.1256 0.1693 0.1901 (3) 0.1775 0.2058 0.22027 (16) 0.2072 0.2604 (2) 0.2522 0.2793 0.2745 0.23266 (19) 0.2077 0.2457 0.2526 0.1901 (3) 0.2056 0.1748 0.05767 (18) 0.0735 (5) 0.0778 (5) 0.0655 (4) 0.0570 (4) 0.0536 (5) 0.064* 0.0527 (5) 0.0683 (7) 0.082* 0.0783 (8) 0.094* 0.0784 (8) 0.094* 0.0757 (8) 0.091* 0.0626 (6) 0.075* 0.0510 (5) 0.061* 0.061* 0.0478 (5) 0.0707 (7) 0.085* 0.085* 0.0724 (7) 0.109* 0.109* 0.109* 0.060 (3) 0.072* 0.072* 0.0621 (13) 0.074* 0.109 (3) 0.164* 0.164* 0.164* 0.088 (2) 0.131* 0.131* 0.131* 0.075 (4) 0.090* 0.090* Acta Cryst. (2012). E68, o2874 Occ. (<1) 0.504 (3) 0.496 (3) 0.504 (3) 0.504 (3) 0.504 (3) 0.504 (3) 0.504 (3) 0.504 (3) 0.504 (3) 0.504 (3) 0.504 (3) 0.504 (3) 0.504 (3) 0.504 (3) 0.504 (3) 0.496 (3) 0.496 (3) 0.496 (3) sup-4 supporting information C12B H12B C13B H13D H13E H13F C14B H14D H14E H14F 1.0376 (9) 1.0034 0.8197 (16) 0.6658 0.8201 0.8327 1.2773 (13) 1.4122 1.3159 1.2570 0.1504 (5) 0.2396 0.1219 (9) 0.1310 0.1877 0.0285 0.1690 (8) 0.1911 0.0840 0.2439 0.22429 (16) 0.2100 0.2529 (2) 0.2370 0.2761 0.2640 0.2491 (2) 0.2298 0.2640 0.2692 0.0629 (14) 0.076* 0.123 (3) 0.185* 0.185* 0.185* 0.099 (2) 0.149* 0.149* 0.149* 0.496 (3) 0.496 (3) 0.496 (3) 0.496 (3) 0.496 (3) 0.496 (3) 0.496 (3) 0.496 (3) 0.496 (3) 0.496 (3) Atomic displacement parameters (Å2) S1 O1 O2 O3 O4 N1 C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11A C12A C13A C14A C11B C12B C13B C14B U11 U22 U33 U12 U13 U23 0.0400 (3) 0.0384 (8) 0.0729 (11) 0.0647 (10) 0.0584 (9) 0.0340 (9) 0.0395 (11) 0.0552 (13) 0.0778 (18) 0.080 (2) 0.0655 (16) 0.0457 (13) 0.0421 (11) 0.0422 (10) 0.0836 (19) 0.0731 (17) 0.086 (6) 0.061 (3) 0.115 (6) 0.076 (4) 0.120 (9) 0.058 (3) 0.104 (5) 0.080 (4) 0.0384 (3) 0.0736 (12) 0.0343 (9) 0.0535 (10) 0.0451 (8) 0.0432 (10) 0.0409 (11) 0.0550 (14) 0.085 (2) 0.082 (2) 0.0669 (17) 0.0556 (14) 0.0433 (12) 0.0406 (11) 0.0505 (13) 0.0505 (14) 0.036 (4) 0.054 (3) 0.112 (5) 0.102 (5) 0.044 (5) 0.051 (3) 0.140 (7) 0.120 (6) 0.0946 (4) 0.1084 (13) 0.1263 (15) 0.0784 (10) 0.0674 (9) 0.0836 (12) 0.0778 (14) 0.0947 (18) 0.0726 (16) 0.0730 (16) 0.0948 (19) 0.0865 (17) 0.0675 (12) 0.0606 (11) 0.0781 (15) 0.0934 (18) 0.057 (5) 0.071 (3) 0.101 (4) 0.084 (4) 0.060 (6) 0.080 (3) 0.126 (6) 0.097 (4) −0.0045 (2) −0.0082 (8) −0.0015 (8) −0.0005 (8) 0.0129 (8) 0.0074 (8) −0.0056 (9) 0.0057 (13) −0.0104 (19) −0.0125 (17) 0.0050 (14) 0.0043 (11) 0.0079 (11) −0.0042 (10) 0.0187 (13) 0.0137 (13) 0.014 (3) 0.005 (2) −0.035 (5) −0.003 (3) 0.028 (5) 0.007 (2) −0.042 (6) 0.007 (4) 0.0071 (3) 0.0124 (8) 0.0013 (11) 0.0242 (9) 0.0097 (8) 0.0088 (9) 0.0017 (11) 0.0089 (15) 0.0109 (16) −0.0117 (15) −0.0179 (15) 0.0018 (12) 0.0164 (10) 0.0028 (11) 0.0113 (14) 0.0052 (15) 0.016 (4) −0.006 (2) −0.060 (5) −0.003 (3) −0.023 (5) 0.008 (3) 0.058 (5) −0.023 (3) 0.0040 (3) 0.0184 (11) −0.0036 (9) 0.0123 (8) 0.0148 (7) 0.0030 (9) −0.0087 (10) −0.0115 (13) −0.0110 (15) 0.0004 (15) 0.0024 (15) −0.0048 (13) 0.0092 (10) 0.0013 (9) 0.0189 (12) 0.0107 (13) 0.002 (3) 0.015 (2) 0.047 (4) 0.043 (3) 0.008 (4) −0.003 (2) −0.068 (5) −0.033 (4) Geometric parameters (Å, º) S1—O2 S1—O1 S1—N1 S1—C1 O3—C8 O4—C8 O4—C9 Acta Cryst. (2012). E68, o2874 1.4251 (17) 1.4336 (16) 1.6104 (19) 1.753 (2) 1.193 (2) 1.324 (3) 1.464 (3) C10—H10A C10—H10B C10—H10C C11A—C12A C11A—H11A C11A—H11B C12A—C14A 0.9600 0.9600 0.9600 1.517 (9) 0.9700 0.9700 1.493 (8) sup-5 supporting information N1—C7 N1—H1 C1—C6 C1—C2 C2—C3 C2—H2 C3—C4 C3—H3 C4—C5 C4—H4 C5—C6 C5—H5 C6—H6 C7—C8 C7—C11A C7—C11B C7—H7A C7—H7B C9—C10 C9—H9A C9—H9B 1.453 (3) 0.8600 1.378 (3) 1.383 (3) 1.376 (4) 0.9300 1.362 (4) 0.9300 1.373 (4) 0.9300 1.388 (4) 0.9300 0.9300 1.523 (3) 1.524 (7) 1.535 (8) 0.9800 0.9800 1.475 (4) 0.9700 0.9700 C12A—C13A C12A—H12A C13A—H13A C13A—H13B C13A—H13C C14A—H14A C14A—H14B C14A—H14C C11B—C12B C11B—H11C C11B—H11D C12B—C13B C12B—C14B C12B—H12B C13B—H13D C13B—H13E C13B—H13F C14B—H14D C14B—H14E C14B—H14F 1.537 (7) 0.9800 0.9600 0.9600 0.9600 0.9600 0.9600 0.9600 1.519 (9) 0.9700 0.9700 1.488 (8) 1.501 (8) 0.9800 0.9600 0.9600 0.9600 0.9600 0.9600 0.9600 O2—S1—O1 O2—S1—N1 O1—S1—N1 O2—S1—C1 O1—S1—C1 N1—S1—C1 C8—O4—C9 C7—N1—S1 C7—N1—H1 S1—N1—H1 C6—C1—C2 C6—C1—S1 C2—C1—S1 C3—C2—C1 C3—C2—H2 C1—C2—H2 C4—C3—C2 C4—C3—H3 C2—C3—H3 C3—C4—C5 C3—C4—H4 C5—C4—H4 C4—C5—C6 C4—C5—H5 C6—C5—H5 C1—C6—C5 120.06 (11) 106.01 (10) 106.54 (11) 108.08 (11) 107.24 (11) 108.49 (10) 116.81 (17) 122.57 (14) 118.7 118.7 120.5 (2) 120.38 (18) 119.06 (18) 119.5 (3) 120.3 120.3 120.5 (3) 119.7 119.7 120.2 (3) 119.9 119.9 120.5 (3) 119.8 119.8 118.8 (2) O4—C9—H9A C10—C9—H9A O4—C9—H9B C10—C9—H9B H9A—C9—H9B C9—C10—H10A C9—C10—H10B H10A—C10—H10B C9—C10—H10C H10A—C10—H10C H10B—C10—H10C C12A—C11A—C7 C12A—C11A—H11A C7—C11A—H11A C12A—C11A—H11B C7—C11A—H11B H11A—C11A—H11B C14A—C12A—C11A C14A—C12A—C13A C11A—C12A—C13A C14A—C12A—H12A C11A—C12A—H12A C13A—C12A—H12A C12B—C11B—C7 C12B—C11B—H11C C7—C11B—H11C 110.3 110.3 110.3 110.3 108.6 109.5 109.5 109.5 109.5 109.5 109.5 109.4 (6) 109.8 109.8 109.8 109.8 108.2 121.4 (5) 110.0 (5) 104.9 (5) 106.5 106.5 106.5 130.2 (8) 104.7 104.7 Acta Cryst. (2012). E68, o2874 sup-6 supporting information C1—C6—H6 C5—C6—H6 N1—C7—C8 N1—C7—C11A C8—C7—C11A N1—C7—C11B C8—C7—C11B C11A—C7—C11B N1—C7—H7A C8—C7—H7A C11A—C7—H7A C11B—C7—H7A N1—C7—H7B C8—C7—H7B C11A—C7—H7B C11B—C7—H7B H7A—C7—H7B O3—C8—O4 O3—C8—C7 O4—C8—C7 O4—C9—C10 120.6 120.6 113.15 (17) 106.2 (5) 112.9 (4) 113.7 (5) 105.1 (5) 8.6 (8) 108.2 108.2 108.2 108.4 108.2 108.2 108.0 108.2 0.2 125.57 (19) 124.3 (2) 110.08 (17) 107.1 (2) C12B—C11B—H11D C7—C11B—H11D H11C—C11B—H11D C13B—C12B—C14B C13B—C12B—C11B C14B—C12B—C11B C13B—C12B—H12B C14B—C12B—H12B C11B—C12B—H12B C12B—C13B—H13D C12B—C13B—H13E H13D—C13B—H13E C12B—C13B—H13F H13D—C13B—H13F H13E—C13B—H13F C12B—C14B—H14D C12B—C14B—H14E H14D—C14B—H14E C12B—C14B—H14F H14D—C14B—H14F H14E—C14B—H14F 104.7 104.7 105.7 111.7 (5) 106.6 (7) 117.3 (6) 106.9 106.9 106.9 109.5 109.5 109.5 109.5 109.5 109.5 109.5 109.5 109.5 109.5 109.5 109.5 O2—S1—N1—C7 O1—S1—N1—C7 C1—S1—N1—C7 O2—S1—C1—C6 O1—S1—C1—C6 N1—S1—C1—C6 O2—S1—C1—C2 O1—S1—C1—C2 N1—S1—C1—C2 C6—C1—C2—C3 S1—C1—C2—C3 C1—C2—C3—C4 C2—C3—C4—C5 C3—C4—C5—C6 C2—C1—C6—C5 S1—C1—C6—C5 C4—C5—C6—C1 S1—N1—C7—C8 S1—N1—C7—C11A S1—N1—C7—C11B −166.24 (16) −37.29 (19) 77.88 (18) 150.11 (18) 19.3 (2) −95.37 (19) −31.1 (2) −161.86 (19) 83.4 (2) −0.2 (4) −179.0 (2) −0.2 (4) 0.2 (4) 0.3 (4) 0.7 (3) 179.49 (19) −0.7 (4) −76.4 (2) 159.2 (4) 163.8 (6) C9—O4—C8—O3 C9—O4—C8—C7 N1—C7—C8—O3 C11A—C7—C8—O3 C11B—C7—C8—O3 N1—C7—C8—O4 C11A—C7—C8—O4 C11B—C7—C8—O4 C8—O4—C9—C10 N1—C7—C11A—C12A C8—C7—C11A—C12A C11B—C7—C11A—C12A C7—C11A—C12A—C14A C7—C11A—C12A—C13A N1—C7—C11B—C12B C8—C7—C11B—C12B C11A—C7—C11B—C12B C7—C11B—C12B—C13B C7—C11B—C12B—C14B 0.7 (3) 178.89 (19) −41.0 (3) 79.6 (5) 83.6 (6) 140.70 (18) −98.7 (5) −94.7 (6) −178.8 (2) −65.9 (7) 169.6 (5) 143 (7) −38.3 (10) −163.6 (7) −175.5 (10) 60.3 (13) −145 (7) 64.6 (14) −169.4 (10) Hydrogen-bond geometry (Å, º) D—H···A D—H H···A D···A D—H···A N1—H1···O1i 0.86 2.20 3.032 (2) 162 Acta Cryst. (2012). E68, o2874 sup-7 supporting information Symmetry code: (i) x+1, y, z. Acta Cryst. (2012). E68, o2874 sup-8

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