Information card for entry 1549345

Structure parameters

• Chemical name: 2-(3-Chlorophenyl)-3,4-dihydrobenzo[<i>f</i>][1,4]oxazepin-5(2<i>H</i>)-one
• Formula: C15 H12 Cl N O2
• Calculated formula: C15 H12 Cl N O2
• SMILES: Clc1c(C2Oc3c(C(=O)NC2)cccc3)cccc1
• Title of publication: 2-(3-Chlorophenyl)-3,4-dihydrobenzo[<i>f</i>][1,4]oxazepin-5(2<i>H</i>)-one
• Authors of publication: Zhong, Ling; Shi, Jianyou; Zhong, Lei; Wei, Xin; Xhang, Hongjia; Cheng, Liang; Bai, Lan
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 4
• Pages of publication: x180587
• a: 7.2162 ± 0.0015 Å
• b: 8.0068 ± 0.0014 Å
• c: 11.65 ± 0.003 Å
• α: 80.123 ± 0.017°
• β: 84.57 ± 0.018°
• γ: 88.084 ± 0.015°
• Cell volume: 660.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0653
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes