Information card for entry 2019703

Structure parameters

• Chemical name: Methyl 3-(3,5-di-<i>tert</i>-butyl-4-hydroxyphenyl)propionate
• Formula: C18 H28 O3
• Calculated formula: C18 H28 O3
• SMILES: Oc1c(cc(cc1C(C)(C)C)CCC(=O)OC)C(C)(C)C
• Title of publication: The antioxidant methyl 3-(3,5-di-<i>tert</i>-butyl-4-hydroxyphenyl)propionate
• Authors of publication: Li, Xiang; Wang, Zhi-Gang; Chen, Hou-He; Liu, Sheng-Gao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 1050 - 1053
• a: 5.9191 ± 0.0014 Å
• b: 18.164 ± 0.004 Å
• c: 16.605 ± 0.004 Å
• α: 90°
• β: 98.343 ± 0.006°
• γ: 90°
• Cell volume: 1766.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes