Information card for entry 2232163

Structure parameters

• Chemical name: 2-Amino-4-(2-chlorophenyl)-5-oxo-5,6,7,8-tetrahydro- 4<i>H</i>-chromene-3-carbonitrile ethanol monosolvate
• Formula: C18 H19 Cl N2 O3
• Calculated formula: C18 H19 Cl N2 O3
• SMILES: Clc1ccccc1C1C(=C(N)OC2=C1C(=O)CCC2)C#N.OCC
• Title of publication: 2-Amino-4-(2-chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile ethanol monosolvate
• Authors of publication: Qiao, Yan; Kong, Lingqian; Chen, Guifang; Li, Shengli; Gao, Zhiqing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3099
• a: 8.761 ± 0.0008 Å
• b: 9.6281 ± 0.0009 Å
• c: 10.7951 ± 0.0011 Å
• α: 76.878 ± 0.001°
• β: 83.028 ± 0.002°
• γ: 77.632 ± 0.001°
• Cell volume: 863.69 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.145
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes