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Information card for entry 7240660
Preview
| Coordinates | 7240660.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | CHZ_PA |
|---|---|
| Formula | C13 H9 Cl N2 O4 |
| Calculated formula | C13 H9 Cl N2 O4 |
| SMILES | Clc1cc2NC(=O)Oc2cc1.[O-]C(=O)c1[nH+]cccc1 |
| Title of publication | Mechanochemical cocrystallization to improve the physicochemical properties of chlorzoxazone |
| Authors of publication | Roy, Parag; Ghosh, Animesh |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 7.5903 ± 0.0004 Å |
| b | 9.0809 ± 0.0006 Å |
| c | 9.7444 ± 0.0005 Å |
| α | 99.238 ± 0.005° |
| β | 107.382 ± 0.005° |
| γ | 101.179 ± 0.005° |
| Cell volume | 611.46 ± 0.07 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253021 (current) | 2020-06-09 | cif/ Adding structures of 7240660 via cif-deposit CGI script. |
7240660.cif |
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Users of the data should acknowledge the original authors of the
structural data.