Information card for entry 2232208

Structure parameters

• Chemical name: 2-Amino-4-(4-methoxyphenyl)-5-oxo-5,6,7,8- tetrahydro-4<i>H</i>-chromene-3-carbonitrile
• Formula: C17 H16 N2 O3
• Calculated formula: C17 H16 N2 O3
• SMILES: NC1=C(C(c2ccc(OC)cc2)C2=C(O1)CCCC2=O)C#N
• Title of publication: 2-Amino-4-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
• Authors of publication: Kong, Lingqian; Ju, Xiuping; Qiao, Yan; Zhang, Jidong; Gao, Zhiqing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3100
• a: 31.973 ± 0.003 Å
• b: 8.775 ± 0.0008 Å
• c: 22.6861 ± 0.0002 Å
• α: 90°
• β: 106.766 ± 0.001°
• γ: 90°
• Cell volume: 6094.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1603
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes