Information card for entry 7119778

Structure parameters

• Formula: C17 H15 Cl N2 O3
• Calculated formula: C17 H15 Cl N2 O3
• SMILES: Clc1ccc(cc1)CN1OCc2c(cccc2)/C(=N\OC)C1=O
• Title of publication: Design, synthesis, crystal structure and fungicidal activity of (E)-5-(methoxyimino)-3,5-dihydrobenzo[e][1,2]oxazepin-4(1H)-one analogues
• Authors of publication: Yang, Dongyan; wan, chuan; He, Mengmeng; Che, chuanliang; Xiao, Yumei; bin, fu; Qin, Zhaohai
• Journal of publication: Med. Chem. Commun.
• Year of publication: 2017
• a: 8.7758 ± 0.0003 Å
• b: 10.3761 ± 0.0004 Å
• c: 16.7996 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1529.75 ± 0.1 ų
• Cell temperature: 104.8 K
• Ambient diffraction temperature: 104.8 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No