Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108892
Preview
| Coordinates | 2108892.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Hydrochlorothiazide |
|---|---|
| Chemical name | 6-chloro-1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine-7- sulfonamide |
| Formula | C7 H8 Cl N3 O4 S2 |
| Calculated formula | C7 H8 Cl N3 O4 S2 |
| Title of publication | Investigation of polar crystalline materials containing hydrochlorothiazide: electron density distribution and optical properties |
| Authors of publication | Wojnarska, Joanna; Gryl, Marlena; Seidler, Tomasz; Stadnicka, Katarzyna Marta |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 965 - 973 |
| a | 7.3288 ± 0.0001 Å |
| b | 8.5032 ± 0.0001 Å |
| c | 9.9467 ± 0.0001 Å |
| α | 90° |
| β | 111.29 ± 0.001° |
| γ | 90° |
| Cell volume | 577.558 ± 0.013 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.024 |
| Residual factor for significantly intense reflections | 0.02 |
| Weighted residual factors for all reflections included in the refinement | 0.019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| 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 |
|---|---|---|---|
| 271661 (current) | 2022-01-01 | cif/ hkl/ Adding structures of 2108892 via cif-deposit CGI script. |
2108892.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.