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Information card for entry 4512632
Preview
| Coordinates | 4512632.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H11 N O |
|---|---|
| Calculated formula | C12 H11 N O |
| SMILES | OC(c1ncccc1)c1ccccc1 |
| Title of publication | Is Molecular Chirality Connected to Supramolecular Chirality? The Particular Case of Chiral 2-Pyridyl Alcohols |
| Authors of publication | Tsang, Min Ying; Di Salvo, Florencia; Teixidor, Francesc; Viñas, Clara; Planas, José Giner; Choquesillo-Lazarte, Duane; Vanthuyne, Nicolas |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 2 |
| Pages of publication | 935 |
| a | 7.4141 ± 0.0009 Å |
| b | 14.2828 ± 0.0015 Å |
| c | 9.2478 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 979.29 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0762 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512632.cif |
| 179674 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/26. |
4512632.cif |
| 132764 | 2015-03-04 | cif/ Updating files of 4512623, 4512624, 4512625, 4512626, 4512627, 4512628, 4512629, 4512630, 4512631, 4512632 Original log message: Adding full bibliography for 4512623--4512632.cif. |
4512632.cif |
| 130363 | 2015-02-04 | cif/ Adding structures of 4512623, 4512624, 4512625, 4512626, 4512627, 4512628, 4512629, 4512630, 4512631, 4512632 via cif-deposit CGI script. |
4512632.cif |
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Users of the data should acknowledge the original authors of the
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