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Information card for entry 8104993
Preview
| Coordinates | 8104993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | asperfumin |
|---|---|
| Chemical name | methyl 3-hydroxy-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-2,5-dimethoxybenzoate |
| Formula | C19 H20 O8 |
| Calculated formula | C19 H20 O8 |
| SMILES | Oc1c(c(OC)cc(c1)C)C(=O)c1c(c(OC)c(O)cc1OC)C(=O)OC |
| Title of publication | The crystal structure of C19H20O8 |
| Authors of publication | Lai, Bao-Long; Zhou, Hai-Ming; Chen, Zan-Hong; Chen, Hui-Ying; Zhang, Qin-Wen; Tao, Yi-Wen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 1 |
| Pages of publication | 175 - 177 |
| a | 7.0708 ± 0.0004 Å |
| b | 8.1261 ± 0.0004 Å |
| c | 16.1067 ± 0.0006 Å |
| α | 81.252 ± 0.004° |
| β | 81.5 ± 0.004° |
| γ | 77.89 ± 0.004° |
| Cell volume | 887.88 ± 0.08 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274206 (current) | 2022-04-01 | cif/ Adding structures of 8104993 via cif-deposit CGI script. |
8104993.cif |
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Users of the data should acknowledge the original authors of the
structural data.