Information card for entry 8105711

Structure parameters

• Formula: C21 H25 Cl O
• Calculated formula: C21 H25 Cl O
• SMILES: Clc1ccc(cc1)C=C1C=C(C(C)(C)C)C(=O)C(=C1)C(C)(C)C
• Title of publication: Crystal structure of 2,6-di-tert-butyl-4-(4-chlorobenzylidene)cyclohexa-2,5-dien-1-one, C21H25ClO
• Authors of publication: Ding, Yue; Wang, Hongying; Zheng, Qin; Guo, Jiaojie; Zhang, Guangbo; Wang, Jing; Wang, Xiumin; Guo, Haibo
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 413 - 415
• a: 14.152 ± 0.002 Å
• b: 22.112 ± 0.003 Å
• c: 6.0109 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1881 ± 0.4 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0936
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No