Information card for entry 7050612

Structure parameters

• Formula: C31 H30 Cl2 N6 O4
• Calculated formula: C31 H30 Cl2 N6 O4
• Title of publication: 1,3-Dipolar cycloaddition of nitrilimines to 2,4-disubstituted-3H-1,5-benzodiazepines: remarkable effect of C4-substituent on diastereoselectivity
• Authors of publication: Nabih, Khadija; Baouid, Abdesselam; Hasnaoui, Aissa; Selkti, Mohamed; Compain, Philippe
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 1644
• a: 16.749 ± 0.003 Å
• b: 23.587 ± 0.005 Å
• c: 17.758 ± 0.004 Å
• α: 90°
• β: 116.76 ± 0.03°
• γ: 90°
• Cell volume: 6264 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No