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Information card for entry 2019698
Preview
| Coordinates | 2019698.cif |
|---|---|
| Structure factors | 2019698.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | myo inositol |
|---|---|
| Chemical name | 2,4(6)-Di-<i>O</i>-benzoyl-<i>myo</i>-inositol 1,3,5-orthoformate |
| Formula | C21 H18 O8 |
| Calculated formula | C21 H18 O8 |
| SMILES | O1C2[C@@H](OC(=O)c3ccccc3)[C@H]3OC1O[C@H](C3O)[C@@H]2OC(=O)c1ccccc1.O1C2[C@H](OC(=O)c3ccccc3)[C@@H]3OC1O[C@@H](C3O)[C@H]2OC(=O)c1ccccc1 |
| Title of publication | Correlation of the solid-state reactivities of racemic 2,4(6)-di-<i>O</i>-benzoyl-<i>myo</i>-inositol 1,3,5-orthoformate and its 4,4'-bipyridine cocrystal with their crystal structures |
| Authors of publication | Tamboli, Majid I.; Bahadur, Vir; Gonnade, Rajesh G.; Shashidhar, Mysore S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 1040 - 1045 |
| a | 16.6753 ± 0.0007 Å |
| b | 9.8281 ± 0.0005 Å |
| c | 22.4931 ± 0.001 Å |
| α | 90° |
| β | 90.747 ± 0.002° |
| γ | 90° |
| Cell volume | 3686 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0893 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019698.cif 2019698.hkl |
| 181866 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019698.cif 2019698.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019698.cif 2019698.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019698.cif 2019698.hkl |
| 128096 | 2014-12-04 | cif/ Updating files of 2019698, 2019699 Original log message: Adding full bibliography for 2019698--2019699.cif. |
2019698.cif 2019698.hkl |
| 125271 | 2014-10-12 | cif/ hkl/ Adding structures of 2019698, 2019699 via cif-deposit CGI script. |
2019698.cif 2019698.hkl |
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Users of the data should acknowledge the original authors of the
structural data.