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Information card for entry 8104566
Preview
| Coordinates | 8104566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | methyl 4-acetoxy-3-methoxybenzoate |
|---|---|
| Formula | C11 H12 O5 |
| Calculated formula | C11 H12 O5 |
| SMILES | c1c(c(ccc1C(=O)OC)OC(=O)C)OC |
| Title of publication | Crystal structure of methyl 4-acetoxy-3-methoxybenzoate, C11H12O5 |
| Authors of publication | Xiao, Pan-Lei; Song, Xiu-Ying; Yang, Chen-Yu; Nie, Xu-Liang; Wang, Yi-Hua |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 6 |
| Pages of publication | 1203 - 1205 |
| a | 5.5523 ± 0.0007 Å |
| b | 12.761 ± 0.0017 Å |
| c | 15.374 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1089.3 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Weighted residual factors for all reflections included in the refinement | 0.0787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273050 (current) | 2022-02-21 | cif/ Adding structures of 8104566 via cif-deposit CGI script. |
8104566.cif |
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Users of the data should acknowledge the original authors of the
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