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Information card for entry 1550386
Preview
| Coordinates | 1550386.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2,4-dihydroxy-6-methylbenzoate |
|---|---|
| Formula | C10 H12 O4 |
| Calculated formula | C10 H12 O4 |
| SMILES | O=C(OCC)c1c(O)cc(O)cc1C |
| Title of publication | Crystal structure of the ethyl 2,4-dihydroxy-6-methylbenzoate from <i>Illicium difengpi</i> K.I.B et K.I.M. |
| Authors of publication | Xiong, Huiping; Mao, Shilong; Lv, Qianzhou; Zhang, Ning |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 12 |
| Pages of publication | x181776 |
| a | 7.818 ± 0.003 Å |
| b | 17.017 ± 0.006 Å |
| c | 8.189 ± 0.003 Å |
| α | 90° |
| β | 117.459 ± 0.004° |
| γ | 90° |
| Cell volume | 966.7 ± 0.6 Å3 |
| 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0818 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1552 |
| Weighted residual factors for all reflections included in the refinement | 0.1715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212748 (current) | 2018-12-22 | cif/ Adding structures of 1550386 via cif-deposit CGI script. |
1550386.cif |
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