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Information card for entry 1550688
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| Coordinates | 1550688.cif |
|---|---|
| Structure factors | 1550688.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213920 (current) | 2019-03-01 | cif/ hkl/ Adding structures of 1550688 via cif-deposit CGI script. |
1550688.cif 1550688.hkl |
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Users of the data should acknowledge the original authors of the
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