Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7212301
Preview
| Coordinates | 7212301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,6-di-O-p-chlorobenzoyl-myo-inositol 1,3,5-orthoformate dimethyl sulphoxide solvate |
|---|---|
| Chemical name | 2,6-di-O-p-chlorobenzoyl-myo-inositol 1,3,5-orthoformate dimethyl sulphoxide solvate |
| Formula | C23 H22 Cl2 O9 S |
| Calculated formula | C23 H22 Cl2 O9 S |
| SMILES | Clc1ccc(C(=O)O[C@H]2C3OC4O[C@@H]2C(O)[C@H](O4)[C@H]3OC(=O)c2ccc(Cl)cc2)cc1.CS(C)=O.Clc1ccc(C(=O)O[C@@H]2C3OC4O[C@H]2C(O)[C@@H](O4)[C@@H]3OC(=O)c2ccc(Cl)cc2)cc1.CS(C)=O |
| Title of publication | Helical self-assembly of molecules in pseudopolymorphs of racemic 2,6-di-O-(4-halobenzoyl)-myo-inositol 1,3,5-orthoformates: clues for the construction of molecular assemblies for intermolecular acyl transfer reaction |
| Authors of publication | Krishnaswamy, Shobhana; Gonnade, Rajesh G.; Shashidhar, Mysore S.; Bhadbhade, Mohan M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 12 |
| Pages of publication | 4184 |
| a | 12.9731 ± 0.0013 Å |
| b | 10.2342 ± 0.0011 Å |
| c | 18.0469 ± 0.0019 Å |
| α | 90° |
| β | 102.585 ± 0.002° |
| γ | 90° |
| Cell volume | 2338.5 ± 0.4 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180454 (current) | 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 7/21/23. |
7212301.cif |
| 92804 | 2014-01-12 | cif/ Adding structures of 7212287, 7212288, 7212289, 7212290, 7212291, 7212292, 7212293, 7212294, 7212295, 7212296, 7212297, 7212298, 7212299, 7212300, 7212301, 7212302, 7212303, 7212304, 7212305, 7212306 via cif-deposit CGI script. |
7212301.cif |
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.