Information card for entry 2215419

Structure parameters

• Chemical name: 6-(4-Chlorophenyl)-9,9-dimethyl-3,7-dioxo-2,3,4,6,7,8,9,10-octahydro- 1<i>H</i>-pyrimido[1,2-<i>a</i>]quinoline-5-carbonitrile
• Formula: C21 H20 Cl N3 O2
• Calculated formula: C21 H20 Cl N3 O2
• SMILES: Clc1ccc(C2C(=C3N(C4=C2C(=O)CC(C4)(C)C)CCC(=O)N3)C#N)cc1
• Title of publication: 6-(4-Chlorophenyl)-9,9-dimethyl-3,7-dioxo-2,3,4,6,7,8,9,10-octahydro-1<i>H</i>-pyrimido[1,2-<i>a</i>]quinoline-5-carbonitrile
• Authors of publication: Dong-Qin Chen; Chun-Mei Li; Shu-Jiang Tu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3931 - o3931
• a: 10.378 ± 0.005 Å
• b: 10.131 ± 0.005 Å
• c: 18.143 ± 0.009 Å
• α: 90°
• β: 97.406 ± 0.008°
• γ: 90°
• Cell volume: 1891.6 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.184
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes