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Information card for entry 4503136
Preview
| Coordinates | 4503136.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-aza-bicyclo(3.3.1)nonane-2,4-dione |
|---|---|
| Formula | C8 H11 N O2 |
| Calculated formula | C8 H11 N O2 |
| SMILES | N1C(=O)[C@@H]2C[C@H](C1=O)CCC2 |
| Title of publication | The Anisotropic Compression of the Crystal Structure of 3-Aza-bicyclo(3.3.1)nonane-2,4-dione to 7.1 GPa |
| Authors of publication | Wood, Peter A.; Haynes, Delia A.; Lennie, Alistair R.; Motherwell, W. D. Samuel; Parsons, Simon; Pidcock, Elna; Warren, John E. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 549 |
| a | 7.938 ± 0.007 Å |
| b | 9.754 ± 0.003 Å |
| c | 7.481 ± 0.002 Å |
| α | 90° |
| β | 97.03 ± 0.06° |
| γ | 90° |
| Cell volume | 574.9 ± 0.6 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Ambient diffracton pressure | 7100000 kPa |
| 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 | 0.0878 |
| Residual factor for significantly intense reflections | 0.0761 |
| Weighted residual factors for all reflections | 0.2057 |
| Weighted residual factors for significantly intense reflections | 0.1898 |
| Weighted residual factors for all reflections included in the refinement | 0.2057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8534 |
| Diffraction radiation wavelength | 0.846 Å |
| Diffraction radiation type | synchrotron |
| 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. |
4503136.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4503136.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503136.cif |
| 41372 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503130, 4503131, 4503132, 4503133, 4503134, 4503135, 4503136 via cif-deposit CGI script. |
4503136.cif |
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