Information card for entry 8106343

Structure parameters

• Formula: C21 H24 Cl N O3
• Calculated formula: C21 H24 Cl N O3
• SMILES: N1C(=C(C(c2cccc(Cl)c2)C2=C1CC(CC2=O)(C)C)C(=O)OCC)C
• Title of publication: Crystal structure of ethyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C21H24ClNO3
• Authors of publication: Gou, Wei; Zhou, Yan; Zhong, Wei; Wang, Yang; Yang, Bai-Yuan; Zhao, An-Rong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 911 - 912
• a: 17.215 ± 0.011 Å
• b: 15.749 ± 0.011 Å
• c: 14.136 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3833 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No