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Information card for entry 2020642
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| Coordinates | 2020642.cif |
|---|---|
| Structure factors | 2020642.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-<i>O</i>-Benzoyl-2-<i>O</i>-phenoxythiocarbonyl-<i>myo</i>-inositol 1,3,5-orthoformate |
|---|---|
| Formula | C21 H18 O8 S |
| Calculated formula | C21 H18 O8 S |
| SMILES | S=C(O[C@@H]1[C@@H]2O[C@@H]3O[C@H]1[C@H](OC(=O)c1ccccc1)[C@@H](O3)[C@@H]2O)Oc1ccccc1.S=C(O[C@H]1[C@H]2O[C@H]3O[C@@H]1[C@@H](OC(=O)c1ccccc1)[C@H](O3)[C@H]2O)Oc1ccccc1 |
| Title of publication | Engineering crystals that facilitate the acyl-transfer reaction: insight from a comparison of the crystal structures of <i>my</i>o-inositol-1,3,5-orthoformate-derived benzoates and carbonates |
| Authors of publication | Tamboli, Majid I.; Krishanaswamy, Shobhana; Gonnade, Rajesh G.; Shashidhar, Mysore S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 875 - 881 |
| a | 14.5888 ± 0.0007 Å |
| b | 6.044 ± 0.0003 Å |
| c | 21.5364 ± 0.0012 Å |
| α | 90° |
| β | 100.216 ± 0.002° |
| γ | 90° |
| Cell volume | 1868.86 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.091 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188950 (current) | 2016-12-06 | cif/ Updating files of 2020641, 2020642 Original log message: Adding full bibliography for 2020641--2020642.cif. |
2020642.cif 2020642.hkl |
| 187528 | 2016-10-25 | cif/ hkl/ Adding structures of 2020641, 2020642 via cif-deposit CGI script. |
2020642.cif 2020642.hkl |
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