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Information card for entry 4036290
Preview
| Coordinates | 4036290.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H14 N2 O2 |
|---|---|
| Calculated formula | C11 H14 N2 O2 |
| SMILES | O=C1NC[C@@H]([C@@H]1N)c1ccc(OC)cc1 |
| Title of publication | Enantiodivergent Synthesis of Bis-Spiropyrrolidines via Sequential Interrupted and Completed (3 + 2) Cycloadditions. |
| Authors of publication | Conde, Egoitz; Rivilla, Iván; Larumbe, Amaia; Cossío, Fernando P |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 23 |
| Pages of publication | 11755 - 11767 |
| a | 5.3134 ± 0.0002 Å |
| b | 8.1507 ± 0.0002 Å |
| c | 12.0605 ± 0.0004 Å |
| α | 90° |
| β | 93.485 ± 0.003° |
| γ | 90° |
| Cell volume | 521.35 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.073 |
| Weighted residual factors for all reflections included in the refinement | 0.0743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036290.cif |
| 234515 | 2019-11-23 | cif/ Adding structures of 4036290 via cif-deposit CGI script. |
4036290.cif |
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Users of the data should acknowledge the original authors of the
structural data.