Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020641
Preview
| Coordinates | 2020641.cif |
|---|---|
| Structure factors | 2020641.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-<i>O</i>-Benzoyl-2-<i>O</i>-phenoxycarbonyl-<i>myo</i>-inositol 1,3,5-orthoformate |
|---|---|
| Formula | C21 H18 O9 |
| Calculated formula | C21 H18 O9 |
| SMILES | O1[C@H]2[C@@H](OC(=O)Oc3ccccc3)[C@H]3O[C@@H]1O[C@H]([C@H]3OC(=O)c1ccccc1)[C@@H]2O.O1[C@@H]2[C@H](OC(=O)Oc3ccccc3)[C@@H]3O[C@H]1O[C@@H]([C@@H]3OC(=O)c1ccccc1)[C@H]2O |
| 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 | 14.7254 ± 0.0003 Å |
| b | 5.8819 ± 0.0001 Å |
| c | 21.151 ± 0.0005 Å |
| α | 90° |
| β | 99.321 ± 0.001° |
| γ | 90° |
| Cell volume | 1807.77 ± 0.06 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
2020641.cif 2020641.hkl |
| 187528 | 2016-10-25 | cif/ hkl/ Adding structures of 2020641, 2020642 via cif-deposit CGI script. |
2020641.cif 2020641.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.