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Information card for entry 4508807
Preview
| Coordinates | 4508807.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3-quinuclidinol |
|---|---|
| Chemical name | 3-quinuclidinol |
| Formula | C7 H13 N O |
| Calculated formula | C7 H13 N O |
| SMILES | N12CCC(CC1)C(O)C2 |
| Title of publication | An Experiment in Crystal Structure Prediction by Popular Vote |
| Authors of publication | Day, Graeme M.; Motherwell, W. D. Sam |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 9 |
| Pages of publication | 1985 |
| a | 6.4549 ± 0.0003 Å |
| b | 10.4034 ± 0.0004 Å |
| c | 10.1283 ± 0.0005 Å |
| α | 90° |
| β | 92.942 ± 0.001° |
| γ | 90° |
| Cell volume | 679.25 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0729 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1513 |
| Weighted residual factors for all reflections included in the refinement | 0.1608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508807.cif |
| 179624 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/88. |
4508807.cif |
| 96942 | 2014-01-29 | cif/ Adding structures of 4508807 via cif-deposit CGI script. |
4508807.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.