Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2244002
Preview
| Coordinates | 2244002.cif |
|---|---|
| Structure factors | 2244002.hkl |
| Original paper (by DOI) | HTML |
| Common name | (<i>RS</i>)-Trichlormethiazide |
|---|---|
| Chemical name | (<i>RS</i>)-6-Chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2<i>H</i>-1λ^6^,2,4-benzothiadiazine-7-sulfonamide |
| Formula | C8 H8 Cl3 N3 O4 S2 |
| Calculated formula | C8 H8 Cl3 N3 O4 S2 |
| SMILES | Clc1c(S(=O)(=O)N)cc2S(=O)(=O)NC(Nc2c1)C(Cl)Cl |
| Title of publication | Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (<i>RS</i>)-trichlormethiazide |
| Authors of publication | Toro, Robert A.; Dugarte-Dugarte, Analio; van de Streek, Jacco; Henao, José Antonio; Delgado, José Miguel; Díaz de Delgado, Graciela |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 8.4389 ± 0.0006 Å |
| b | 8.8929 ± 0.0007 Å |
| c | 9.7293 ± 0.0008 Å |
| α | 91.315 ± 0.003° |
| β | 106.113 ± 0.002° |
| γ | 97.158 ± 0.0017° |
| Cell volume | 694.73 ± 0.09 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Goodness-of-fit parameter for all reflections | 2.704 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271965 (current) | 2022-01-08 | cif/ hkl/ Adding structures of 2244002 via cif-deposit CGI script. |
2244002.cif 2244002.hkl |
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.