Information card for entry 2022956

Structure parameters

• Common name: 1,4-diazepane
• Chemical name: 2,7-Bis(4-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one
• Formula: C19 H20 Cl2 N2 O
• Calculated formula: C19 H20 Cl2 N2 O
• Title of publication: Synthesis, crystal structure and computational analysis of 2,7-bis(4-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one
• Authors of publication: Akila, Shanmugasundaram; Vidhyasagar, Thankakan; Winfred Jebaraj, John Peter; Thiruvalluvar, Aravazhi Amalan; Rajeswari, Krishnan
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 1212 - 1217
• a: 12.364 ± 0.007 Å
• b: 11.148 ± 0.005 Å
• c: 13.898 ± 0.007 Å
• α: 90°
• β: 96.5 ± 0.019°
• γ: 90°
• Cell volume: 1903.3 ± 1.7 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 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: 0.0902
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes