Information card for entry 8105656

Structure parameters

• Formula: C19 H23 N O3 S
• Calculated formula: C19 H23 N O3 S
• SMILES: N1C(=C(C(=O)OC)C(C2=C1CC(CC2=O)(C)C)c1sc(cc1)C)C
• Title of publication: Crystal structure of methyl 2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C19H23NO3S
• Authors of publication: Lu, Xiao-Qing; Zhang, Huan-Hu; Yang, Rui; Zhu, Si-Yuan; Wang, Fu-Sheng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 393 - 394
• a: 9.0403 ± 0.0015 Å
• b: 18.213 ± 0.003 Å
• c: 11.1889 ± 0.0019 Å
• α: 90°
• β: 107.964 ± 0.002°
• γ: 90°
• Cell volume: 1752.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No