Information card for entry 2201003

Structure parameters

• Chemical name: 3-acetoxymethyl-7-chloro-1,3-dihydro-1-methyl-5-phenyl- 2H-1,4-benzodiazepin-2-one
• Formula: C19 H17 Cl N2 O3
• Calculated formula: C19 H17 Cl N2 O3
• SMILES: Clc1cc2C(=N[C@H](C(=O)N(C)c2cc1)COC(=O)C)c1ccccc1
• Title of publication: 3(<i>S</i>)-Acetoxymethyl-7-chloro-1,3-dihydro-1-methyl-5-phenyl-2<i>H</i>-1,4-benzodiazepin-2-one
• Authors of publication: Višnjevac, Aleksandar; Avdagić, Amir; Kojić-Prodić, Biserka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o148 - o150
• a: 11.075 ± 0.005 Å
• b: 11.075 ± 0.005 Å
• c: 24.4 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2592 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.221
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes