Information card for entry 8105673

Structure parameters

• Formula: C23 H23 N3 O6
• Calculated formula: C23 H23 N3 O6
• Title of publication: Crystal structure of ethyl (E)-1-(3-ethoxy-3-oxoprop-1-en-1-yl)-2-(4-nitrophenyl)-2,5-dihydro-1H-benzo[b][1,4]diazepine-3-carboxylate, C23H23N3O6
• Authors of publication: Tan, Hong-bo; Hu, Chun-sheng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 439 - 440
• a: 11.235 ± 0.006 Å
• b: 11.251 ± 0.007 Å
• c: 17.814 ± 0.01 Å
• α: 90°
• β: 98.872 ± 0.012°
• γ: 90°
• Cell volume: 2225 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1022
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No