Information card for entry 2223291

Structure parameters

• Chemical name: 5-Chloroacetyl-4-methyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Formula: C12 H13 Cl N2 O2
• Calculated formula: C12 H13 Cl N2 O2
• SMILES: ClCC(=O)N1C(CC(=O)Nc2c1cccc2)C
• Title of publication: 5-Chloroacetyl-4-methyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Authors of publication: Ravichandran, K.; Sakthivel, P.; Ponnuswamy, S.; Ramesh, P.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2361
• a: 16.7656 ± 0.0004 Å
• b: 8.8171 ± 0.0002 Å
• c: 17.0125 ± 0.0004 Å
• α: 90°
• β: 105.803 ± 0.001°
• γ: 90°
• Cell volume: 2419.8 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes