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Information card for entry 7241914
Preview
| Coordinates | 7241914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-Methylpiperidine_trihydrate |
|---|---|
| Formula | C6 H19 N O3 |
| Calculated formula | C6 H19 N O3 |
| SMILES | N1CCC(CC1)C.O.O.O |
| Title of publication | Intermolecular interactions in hydrates of 4-methylpiperidine and 4-chloropiperidine – a structural and computational study |
| Authors of publication | Socha, Paweł; Prus, Bernadeta; Dobrzycki, Łukasz; Boese, Roland; Cyrański, Michał K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 5 |
| Pages of publication | 1251 - 1262 |
| a | 13.2473 ± 0.001 Å |
| b | 6.3988 ± 0.0004 Å |
| c | 11.8886 ± 0.0009 Å |
| α | 90° |
| β | 103.251 ± 0.002° |
| γ | 90° |
| Cell volume | 980.93 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0478 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241914.cif |
| 262574 | 2021-03-05 | cif/ Updating files of 7241907, 7241908, 7241909, 7241910, 7241911, 7241912, 7241913, 7241914 Original log message: Adding full bibliography for 7241907--7241914.cif. |
7241914.cif |
| 260027 | 2020-12-20 | cif/ Adding structures of 7241907, 7241908, 7241909, 7241910, 7241911, 7241912, 7241913, 7241914 via cif-deposit CGI script. |
7241914.cif |
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Users of the data should acknowledge the original authors of the
structural data.