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Information card for entry 8106405
Preview
| Coordinates | 8106405.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H16 O7 |
|---|---|
| Calculated formula | C16 H16 O7 |
| SMILES | C1OC[C@@]23C=C[C@@H](C4([C@H]5C=C[C@@]1(C24C(=O)OC)O5)C(=O)OC)O3 |
| Title of publication | Crystal structure of dimethyl (3aS,6R,6aS,7S)-1H,3H,6H,7H-3a,6:7,9a-diepoxybenzo[de]isochromene-3a 1,6a-dicarboxylate, C16H16O7 |
| Authors of publication | Dorovatovskii, Pavel V.; Sadigova, Nurlana D.; Cárdenas, Alejandro; Cisterna, Jonathan; Brito, Iván |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 6 |
| Pages of publication | 1075 - 1077 |
| a | 12.83 ± 0.003 Å |
| b | 8.1101 ± 0.0016 Å |
| c | 14.9 ± 0.003 Å |
| α | 90° |
| β | 114.88 ± 0.03° |
| γ | 90° |
| Cell volume | 1406.5 ± 0.6 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0806 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1384 |
| Weighted residual factors for all reflections included in the refinement | 0.1799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.518 |
| Diffraction radiation wavelength | 0.9699 Å |
| Diffraction radiation type | synchrotonradiation |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279908 (current) | 2022-12-15 | cif/ Adding structures of 8106405 via cif-deposit CGI script. |
8106405.cif |
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Users of the data should acknowledge the original authors of the
structural data.