Information card for entry 4026682

Structure parameters

• Formula: C22 H19 Br N2 O
• Calculated formula: C22 H19 Br N2 O
• SMILES: Brc1ccc([C@H]2Nc3ccccc3N(Cc3ccccc3)C(=O)C2)cc1
• Title of publication: Enantioselective Synthesis of 4-Substituted 4,5-Dihydro-1H-[1,5]benzodiazepin-2(3H)-ones by the Lewis Base-Catalyzed Hydrosilylation
• Authors of publication: Xing Chen; Yongsheng Zheng; Chang Shu; Weicheng Yuan; Bo Liu; Xiaomei Zhang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9109 - 9115
• a: 6.3839 ± 0.0004 Å
• b: 7.5086 ± 0.0002 Å
• c: 19.412 ± 0.0005 Å
• α: 90°
• β: 96.46 ± 0.004°
• γ: 90°
• Cell volume: 924.59 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No