Information card for entry 2232211

Structure parameters

• Chemical name: 2-Amino-4-[4-(dimethylamino)phenyl]-5-oxo-5,6,7,8-tetrahydro- 4<i>H</i>-chromene-3-carbonitrile
• Formula: C18 H19 N3 O2
• Calculated formula: C18 H19 N3 O2
• SMILES: NC1=C(C(C2=C(O1)CCCC2=O)c1ccc(N(C)C)cc1)C#N
• Title of publication: 2-Amino-4-[4-(dimethylamino)phenyl]-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
• Authors of publication: Qiao, Yan; Chen, Guifang; Kong, Lingqian; Ju, Xiuping; Gao, Zhiqing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3067
• a: 25.021 ± 0.003 Å
• b: 8.8724 ± 0.0008 Å
• c: 16.3827 ± 0.0016 Å
• α: 90°
• β: 114.721 ± 0.002°
• γ: 90°
• Cell volume: 3303.6 ± 0.6 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: 0.1298
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes