NOE data for compound 4k and 4k' ……………………………………………………..…………...S79 Wavelength 0.71073 Å Crystal si... more NOE data for compound 4k and 4k' ……………………………………………………..…………...S79 Wavelength 0.71073 Å Crystal size 0.201 x 0.352 x 0.405 mm Crystal habit colorless BLOCK Crystal system Monoclinic Space group P 1 21/c 1 Unit cell dimensions a = 5.9493(6) Å α = 90° S7 b = 10.7149(9) Å β = 90.146(3)°c = 22.865(2) Å γ = 90°V olume 1457.6(2) Å 3 Z 4 Density (calculated) 1.446 g/cm 3 Absorption coefficient 0.116 mm-1 F(000) 656 Table 3. Data collection and structure refinement for BBC800. Diffractometer Bruker APEX-II CCD Theta range for data collection 3.28 to 30.56°I ndex ranges-8<=h<=8,-15<=k<=15,-32<=l<=32 Reflections collected 22953 Independent reflections 4432 [R(int) = 0.0203] Coverage of independent reflections 99.0% Absorption correction none Max. and min. transmission 0.9770 and 0.9550 Structure solution technique direct methods Structure solution program SHELXS-97 (Sheldrick 2008) Refinement method Full-matrix least-squares on F 2 Refinement program SHELXL-2014 (Sheldrick 2014) Function minimized Σ w(F o 2-F c 2) 2 Data / restraints / parameters 4432 / 0 / 264 Goodness-of-fit on F 2 1.044 Δ/σ max 0.001 Final R indices 4158 data; I>2σ(I) R1 = 0.0376, wR2 = 0.1006 S8 all data R1 = 0.0397, wR2 = 0.1026 Weighting scheme w=1/[σ 2 (F o 2)+(0.0550P) 2 +0.5207P] where P=(F o 2 +2F c 2)/3 Largest diff. peak and hole 0.468 and-0.237 eÅ-3 R.M.S. deviation from mean 0.046 eÅ-3 Table 4. Atomic coordinates and equivalent isotropic atomic displacement parameters (Å 2) for BBC800. U(eq) is defined as one third of the trace of the orthogonalized U ij tensor.
NOE data for compound 4k and 4k' ……………………………………………………..…………...S79 Wavelength 0.71073 Å Crystal si... more NOE data for compound 4k and 4k' ……………………………………………………..…………...S79 Wavelength 0.71073 Å Crystal size 0.201 x 0.352 x 0.405 mm Crystal habit colorless BLOCK Crystal system Monoclinic Space group P 1 21/c 1 Unit cell dimensions a = 5.9493(6) Å α = 90° S7 b = 10.7149(9) Å β = 90.146(3)°c = 22.865(2) Å γ = 90°V olume 1457.6(2) Å 3 Z 4 Density (calculated) 1.446 g/cm 3 Absorption coefficient 0.116 mm-1 F(000) 656 Table 3. Data collection and structure refinement for BBC800. Diffractometer Bruker APEX-II CCD Theta range for data collection 3.28 to 30.56°I ndex ranges-8<=h<=8,-15<=k<=15,-32<=l<=32 Reflections collected 22953 Independent reflections 4432 [R(int) = 0.0203] Coverage of independent reflections 99.0% Absorption correction none Max. and min. transmission 0.9770 and 0.9550 Structure solution technique direct methods Structure solution program SHELXS-97 (Sheldrick 2008) Refinement method Full-matrix least-squares on F 2 Refinement program SHELXL-2014 (Sheldrick 2014) Function minimized Σ w(F o 2-F c 2) 2 Data / restraints / parameters 4432 / 0 / 264 Goodness-of-fit on F 2 1.044 Δ/σ max 0.001 Final R indices 4158 data; I>2σ(I) R1 = 0.0376, wR2 = 0.1006 S8 all data R1 = 0.0397, wR2 = 0.1026 Weighting scheme w=1/[σ 2 (F o 2)+(0.0550P) 2 +0.5207P] where P=(F o 2 +2F c 2)/3 Largest diff. peak and hole 0.468 and-0.237 eÅ-3 R.M.S. deviation from mean 0.046 eÅ-3 Table 4. Atomic coordinates and equivalent isotropic atomic displacement parameters (Å 2) for BBC800. U(eq) is defined as one third of the trace of the orthogonalized U ij tensor.
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