Information card for entry 1550688

Structure parameters

• Chemical name: Butyl 3-(3,5-di-<i>tert</i>-butyl-4-hydroxyphenyl)propanoate
• Formula: C21 H34 O3
• Calculated formula: C21 H34 O3
• SMILES: O(C(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)CCCC
• Title of publication: Butyl 3-(3,5-di-<i>tert</i>-butyl-4-hydroxyphenyl)propanoate
• Authors of publication: Kihle, Jan Braly; Görbitz, Carl Henrik
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 2
• Pages of publication: x190289
• a: 9.871 ± 0.004 Å
• b: 10.973 ± 0.005 Å
• c: 18.067 ± 0.007 Å
• α: 90°
• β: 91.908 ± 0.014°
• γ: 90°
• Cell volume: 1955.8 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes