Information card for entry 2242780

Structure parameters

• Chemical name: 4-Dichloromethyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Formula: C10 H8 Cl2 N2 O
• Calculated formula: C10 H8 Cl2 N2 O
• SMILES: ClC(Cl)C1=Nc2ccccc2NC(=O)C1
• Title of publication: Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-dichloromethyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-2-one
• Authors of publication: Chkirate, Karim; Kansiz, Sevgi; Karrouchi, Khalid; Mague, Joel T.; Dege, Necmi; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 33 - 37
• a: 12.1783 ± 0.0006 Å
• b: 5.7217 ± 0.0003 Å
• c: 14.8258 ± 0.0007 Å
• α: 90°
• β: 95.74 ± 0.001°
• γ: 90°
• Cell volume: 1027.89 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes