Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2107631
Preview
| Coordinates | 2107631.cif |
|---|---|
| Structure factors | 2107631.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H20 Cl N |
|---|---|
| Calculated formula | C11 H20 Cl N |
| SMILES | [Cl-].[NH2+](C12CC3CC(CC(C1)C3)C2)C |
| Title of publication | Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydrochloride salts |
| Authors of publication | Mohamed, Sharmarke; Karothu, Durga Prasad; Naumov, Panče |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 551 - 561 |
| a | 6.6114 ± 0.0003 Å |
| b | 20.4778 ± 0.001 Å |
| c | 24.6057 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3331.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0512 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2107631.cif 2107631.hkl |
| 185006 | 2016-08-05 | cif/ Updating files of 2107630, 2107631 Original log message: Adding full bibliography for 2107630--2107631.cif. |
2107631.cif 2107631.hkl |
| 184499 | 2016-07-17 | cif/ hkl/ Adding structures of 2107630, 2107631 via cif-deposit CGI script. |
2107631.cif 2107631.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.