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Information card for entry 2240988
Preview
| Coordinates | 2240988.cif |
|---|---|
| Structure factors | 2240988.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>R</i>)-2,2,7-Trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol |
|---|---|
| Formula | C10 H16 O4 |
| Calculated formula | C10 H16 O4 |
| SMILES | O1[C@@H]2[C@H](OC1(C)C)C(=C[C@@H](O)[C@@H]2O)C |
| Title of publication | Crystal structure and absolute configuration of (3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>R</i>)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol |
| Authors of publication | Macías, Mario A.; Suescun, Leopoldo; Pandolfi, Enrique; Schapiro, Valeria; Tibhe, Gaurao D.; Mombrú, Álvaro W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | 1013 - 1016 |
| a | 6.123 ± 0.0013 Å |
| b | 7.5163 ± 0.0017 Å |
| c | 23.347 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1074.5 ± 0.4 Å3 |
| Cell temperature | 293.15 K |
| Ambient diffraction temperature | 293.15 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 | 0.0295 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0775 |
| Weighted residual factors for all reflections included in the refinement | 0.0776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.176 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240988.cif 2240988.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240988.cif 2240988.hkl |
| 153374 | 2015-08-13 | cif/ hkl/ Adding structures of 2240988 via cif-deposit CGI script. |
2240988.cif 2240988.hkl |
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Users of the data should acknowledge the original authors of the
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