Information card for entry 2223297

Structure parameters

• Common name: N~5~-Dichloroacetyltetrahydro-4-methyl-1,5-benzodiazepin-2-one hemihydrate
• Chemical name: 5-Dichloroacetyl-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one hemihydrate
• Formula: C24 H26 Cl4 N4 O5
• Calculated formula: C24 H26 Cl4 N4 O5
• SMILES: ClC(Cl)C(=O)N1[C@@H](CC(=O)Nc2c1cccc2)C.ClC(Cl)C(=O)N1[C@@H](CC(=O)Nc2c1cccc2)C.O
• Title of publication: 5-Dichloroacetyl-4-methyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one hemihydrate
• Authors of publication: Ravichandran, K.; Sakthivel, P.; Ponnuswamy, S.; Shalini, M.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2551 - o2552
• a: 8.547 ± 0.0003 Å
• b: 18.0837 ± 0.0006 Å
• c: 8.8697 ± 0.0003 Å
• α: 90°
• β: 95.405 ± 0.002°
• γ: 90°
• Cell volume: 1364.82 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes