Information card for entry 8104965

Structure parameters

• Formula: C22 H28 O2
• Calculated formula: C22 H28 O2
• SMILES: O=C1C(=CC(=Cc2ccc(OC)cc2)C=C1C(C)(C)C)C(C)(C)C
• Title of publication: Crystal structure of 2,6-di-tert-butyl-4-(4-methoxybenzylidene)cyclohexa-2,5-dien-1-one, C22H28O2
• Authors of publication: Guo, Wei; Zhai, Pengda; Bai, Xiaofan; Li, Nan; Wu, Haixia; Zhang, Zhihui; He, Jingyu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 1
• Pages of publication: 75 - 77
• a: 12.0841 ± 0.0009 Å
• b: 16.6946 ± 0.0012 Å
• c: 9.3837 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1893.1 ± 0.3 ų
• Cell temperature: 219.99 ± 0.1 K
• Ambient diffraction temperature: 219.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0532
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No