Information card for entry 8107235

Structure parameters

• Formula: C23 H28 O3
• Calculated formula: C23 H28 O3
• Title of publication: The crystal structure of methyl 4-((3,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl) benzoate, C23H28O3
• Authors of publication: Zhai, Pengda; Guan, Hui; Wang, Junna; Zhang, Yongkang; Wu, Haixia; Jia, Yifan; Li, Siye; Shan, Juchuan; Ding, Yue
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 5
• Pages of publication: 857 - 859
• a: 7.3985 ± 0.0002 Å
• b: 16.6978 ± 0.0005 Å
• c: 16.5137 ± 0.0005 Å
• α: 90°
• β: 96.699 ± 0.003°
• γ: 90°
• Cell volume: 2026.15 ± 0.1 ų
• Cell temperature: 89.9 ± 0.4 K
• Ambient diffraction temperature: 89.9 ± 0.4 K
• Number of distinct elements: 3
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No