Information card for entry 8106444

Structure parameters

• Formula: C16 H13 Cl N2 O2
• Calculated formula: C16 H13 Cl N2 O2
• SMILES: C1(=C(C(C2=C(CCCC2=O)O1)c1ccc(cc1)Cl)C#N)N
• Title of publication: Crystal structure of 2-amino-4-(4-chloro-phenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C16H13ClN2O2
• Authors of publication: Li, Jingwei; Yang, Jianxiang; Tao, Qianqian; Yue, Chenxi; He, Jieli
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 1
• Pages of publication: 93 - 94
• a: 13.7576 ± 0.001 Å
• b: 11.0534 ± 0.0005 Å
• c: 19.6232 ± 0.0014 Å
• α: 90°
• β: 107.776 ± 0.008°
• γ: 90°
• Cell volume: 2841.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No