Information card for entry 8105002

Structure parameters

• Formula: C18 H21 N O3 S
• Calculated formula: C18 H21 N O3 S
• Title of publication: Crystal structure of ethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C18H21NO3S
• Authors of publication: Luo, Han-Sheng; Liu, Yao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 235
• Journal issue: 1
• Pages of publication: 21 - 22
• a: 7.2345 ± 0.0018 Å
• b: 10.842 ± 0.003 Å
• c: 11.573 ± 0.003 Å
• α: 69.174 ± 0.004°
• β: 77.335 ± 0.004°
• γ: 79.555 ± 0.004°
• Cell volume: 822.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0528
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No