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Information card for entry 2311965
Preview
| Coordinates | 2311965.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (1'<i>RS</i>,2'<i>RS</i>,3<i>SR</i>,7a'<i>SR</i>)-2'-Benzoyl-1-hexyl-2-oxo-\ 1',2',5',6',7',7a'-hexahydrospiro[indoline-3,3'-pyrrolizine]-1'-carboxylic acid |
|---|---|
| Formula | C28 H32 N2 O4 |
| Calculated formula | C28 H32 N2 O4 |
| SMILES | N1(C(=O)[C@@]2(c3ccccc13)[C@@H]([C@H]([C@H]1N2CCC1)C(=O)O)C(=O)c1ccccc1)CCCCCC.N1(C(=O)[C@]2(c3ccccc13)[C@H]([C@@H]([C@@H]1N2CCC1)C(=O)O)C(=O)c1ccccc1)CCCCCC |
| Title of publication | Synthesis of spiro[indoline-3,3'-pyrrolizines] by 1,3-dipolar reactions between isatins, L-proline and electron-deficient alkenes. |
| Authors of publication | Quiroga, Jairo; Romo, Pablo; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 12 |
| Pages of publication | 1109 - 1115 |
| a | 19.9182 ± 0.0009 Å |
| b | 19.9182 ± 0.0009 Å |
| c | 19.9182 ± 0.0009 Å |
| α | 116.98 ± 0.002° |
| β | 116.98 ± 0.002° |
| γ | 116.98 ± 0.002° |
| Cell volume | 3496.4 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :R |
| Hall space group symbol | -P 3* |
| Residual factor for all reflections | 0.0909 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311965.cif |
| 246189 | 2019-12-26 | cif/ Adding structures of 2311965, 2311966 via cif-deposit CGI script. |
2311965.cif |
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