Information card for entry 8105548

Structure parameters

• Formula: C18 H18 N0 O3 S
• Calculated formula: C18 H18 O3 S
• Title of publication: Crystal structure of 9-(5-methylthiophen-2-yl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione, C18H18O3S
• Authors of publication: Li, Jingwei; Hu, Shuai; Zhu, Hongjuan; Zhang, Xuesha; Xu, Ting; He, Jieli
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 234
• Journal issue: 1
• Pages of publication: 79 - 80
• a: 14.463 ± 0.003 Å
• b: 9.78 ± 0.005 Å
• c: 10.848 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1534.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No