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Information card for entry 7212546
Preview
| Coordinates | 7212546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H6 Cl N3 O4 S2 |
|---|---|
| Calculated formula | C7 H6 Cl N3 O4 S2 |
| SMILES | Clc1c(S(=O)(=O)N)cc2S(=O)(=O)N=CNc2c1 |
| Title of publication | High-pressure structural studies of the pharmaceutical, chlorothiazide |
| Authors of publication | Oswald, Iain D. H.; Lennie, Alistair R.; Pulham, Colin R.; Shankland, Kenneth |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 2533 |
| a | 4.4609 ± 0.0004 Å |
| b | 5.8592 ± 0.0005 Å |
| c | 8.427 ± 0.002 Å |
| α | 75.991 ± 0.015° |
| β | 86.055 ± 0.014° |
| γ | 83.349 ± 0.006° |
| Cell volume | 212.08 ± 0.06 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0255 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for all reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.0579 |
| Weighted residual factors for all reflections included in the refinement | 0.0584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1898 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7212546.cif |
| 93085 | 2014-01-12 | cif/ Adding structures of 7212538, 7212539, 7212540, 7212541, 7212542, 7212543, 7212544, 7212545, 7212546 via cif-deposit CGI script. |
7212546.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.