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Information card for entry 7214929
Preview
| Coordinates | 7214929.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-O-benzyl-myo-inositol-1,3,5-orthoformate |
|---|---|
| Formula | C14 H16 O6 |
| Calculated formula | C14 H16 O6 |
| SMILES | O1C2[C@H](O)[C@@H]3OC1O[C@@H](C3OCc1ccccc1)[C@H]2O.O1C2[C@@H](O)[C@H]3OC1O[C@H](C3OCc1ccccc1)[C@@H]2O |
| Title of publication | Achieving molecular stability of racemic 4-O-benzyl-myo-inositol-1,3,5-orthoformate through crystal formation |
| Authors of publication | Sardessai, Richa; Krishnaswamy, Shobhana; Shashidhar, Mysore S. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 23 |
| Pages of publication | 8010 |
| a | 10.4043 ± 0.0017 Å |
| b | 13.72 ± 0.002 Å |
| c | 10.3515 ± 0.0017 Å |
| α | 90° |
| β | 118.031 ± 0.003° |
| γ | 90° |
| Cell volume | 1304.3 ± 0.4 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 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 | 0.128 |
| Residual factor for significantly intense reflections | 0.0852 |
| Weighted residual factors for significantly intense reflections | 0.1454 |
| Weighted residual factors for all reflections included in the refinement | 0.1581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.224 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214929.cif |
| 180480 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/49. |
7214929.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7214929.cif |
| 110998 | 2014-04-20 | cif/ Adding structures of 7214928, 7214929 via cif-deposit CGI script. |
7214929.cif |
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Users of the data should acknowledge the original authors of the
structural data.