Information card for entry 8107318

Structure parameters

• Formula: C22 H28 O S
• Calculated formula: C22 H28 O S
• SMILES: S(c1ccc(C=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)cc1)C
• Title of publication: The crystal structure of 2,6-di-tert-butyl-4-(4-(methylthio)benzylidene)cyclohexa-2,5-dien-1-one, C22H28OS
• Authors of publication: Bai, Xiaofan; Zhang, Ziwen; Guo, Wei; Zhang, Yongkang; Zhang, Liqiang; Liu, Huihui; Wu, Haixia; Li, Yong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 6
• Pages of publication: 1143 - 1145
• a: 6.7729 ± 0.0003 Å
• b: 17.3973 ± 0.0006 Å
• c: 16.6277 ± 0.0006 Å
• α: 90°
• β: 92.38 ± 0.003°
• γ: 90°
• Cell volume: 1957.55 ± 0.13 ų
• Cell temperature: 89.9 ± 0.3 K
• Ambient diffraction temperature: 89.9 ± 0.3 K
• Number of distinct elements: 4
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No