Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2244017
Preview
| Coordinates | 2244017.cif |
|---|---|
| Structure factors | 2244017.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(3-Hydroxypropyl)-1<i>H</i>-benzimidazole |
|---|---|
| Formula | C10 H12 N2 O |
| Calculated formula | C10 H12 N2 O |
| SMILES | OCCCc1nc2ccccc2[nH]1 |
| Title of publication | The molecular and crystal structures of 2-(3-hydroxypropyl)benzimidazole and its nitrate salt |
| Authors of publication | Rakhmonova, Dilnoza; Kadirova, Zukhra; Torambetov, Batirbay; Kadirova, Shakhnoza; Ashurov, Jamshid; Shishkina, Svitlana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 5.852 ± 0.002 Å |
| b | 12.437 ± 0.003 Å |
| c | 12.444 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 905.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272183 (current) | 2022-01-21 | cif/ hkl/ Adding structures of 2244017, 2244018 via cif-deposit CGI script. |
2244017.cif 2244017.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.