Information card for entry 2238122

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-2-(1,3-diazepan-2-ylidene)ethanone
• Formula: C13 H15 Cl N2 O
• Calculated formula: C13 H15 Cl N2 O
• SMILES: O=C(c1ccc(cc1)Cl)C=C1NCCCCN1
• Title of publication: 1-(4-Chlorophenyl)-2-(1,3-diazepan-2-ylidene)ethanone
• Authors of publication: Zhang, Xiao-Wei; Xia, Jian-Hui; Xu, Zhao-Hui; Wang, Li-Ben; Yu, Chu-Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o971
• a: 10.779 ± 0.004 Å
• b: 10.815 ± 0.003 Å
• c: 12.158 ± 0.004 Å
• α: 96.091 ± 0.004°
• β: 110.71 ± 0.004°
• γ: 101.244 ± 0.004°
• Cell volume: 1276.4 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes