Information card for entry 2207316

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-1,7,7-trimethyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione
• Formula: C18 H20 Cl N O2
• Calculated formula: C18 H20 Cl N O2
• SMILES: Clc1ccc(C2CC(=O)N(C3=C2C(=O)CC(C3)(C)C)C)cc1
• Title of publication: 4-(4-Chlorophenyl)-1,7,7-trimethyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione
• Authors of publication: Shujiang Tu; Xiaotong Zhu; Jinpeng Zhang; Jianing Xu; Qian Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3536 - o3537
• a: 17.492 ± 0.003 Å
• b: 9.805 ± 0.002 Å
• c: 9.634 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1652.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes