Information card for entry 8106357

Structure parameters

• Formula: C23 H28 O2
• Calculated formula: C23 H28 O2
• SMILES: c1(cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)/C=C/C(=O)c1ccccc1
• Title of publication: Crystal structure of (E)-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one, C23H28O2
• Authors of publication: Khalilov, Ali N.; Asgarova, Ayten R.; Gurbanov, Atash V.; Nagiyev, Farid N.; Brito, Iván
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 947 - 948
• a: 8.9114 ± 0.0003 Å
• b: 17.7151 ± 0.0006 Å
• c: 12.6087 ± 0.0005 Å
• α: 90°
• β: 100.052 ± 0.001°
• γ: 90°
• Cell volume: 1959.93 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.076
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No