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Information card for entry 7212303
Preview
| Coordinates | 7212303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,6-di-O-p-chlorobenzoyl-myo-inositol 1,3,5-orthoformate acetonitrile solvate |
|---|---|
| Chemical name | 2,6-di-O-p-chlorobenzoyl-myo-inositol 1,3,5-orthoformate acetonitrile solvate |
| Formula | C23 H19 Cl2 N O8 |
| Calculated formula | C23 H19 Cl2 N O8 |
| 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 | 12.074 ± 0.01 Å |
| b | 9.861 ± 0.008 Å |
| c | 20.003 ± 0.016 Å |
| α | 90° |
| β | 94.894 ± 0.013° |
| γ | 90° |
| Cell volume | 2373 ± 3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1236 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7212303.cif |
| 180454 | 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. |
7212303.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. |
7212303.cif |
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Users of the data should acknowledge the original authors of the
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