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Information card for entry 7152055
Preview
| Coordinates | 7152055.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H32 N2 O5 |
|---|---|
| Calculated formula | C20 H32 N2 O5 |
| SMILES | O[C@H](c1ccccc1)[C@H](C)[NH2+]C.O=C(OC(C)(C)C)N[C@@H]1C[C@H]1CC(=O)[O-] |
| Title of publication | Stereoselective preparation of β,γ-methano-GABA derivatives. |
| Authors of publication | Aitken, David J.; Drouin, Ludovic; Goretta, Sarah; Guillot, Régis; Ollivier, Jean; Spiga, Marco |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 21 |
| Pages of publication | 7517 - 7524 |
| a | 8.1131 ± 0.0017 Å |
| b | 10.109 ± 0.002 Å |
| c | 25.357 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2079.7 ± 0.8 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0758 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152055.cif |
| 180306 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/20. |
7152055.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152055.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7152055.cif |
| 30124 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7152055 via cif-deposit CGI script. |
7152055.cif |
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Users of the data should acknowledge the original authors of the
structural data.