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Information card for entry 4031995
Preview
| Coordinates | 4031995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 N3 O3 |
|---|---|
| Calculated formula | C19 H17 N3 O3 |
| SMILES | O1c2n(nc(c2[C@@H]([C@@H](N(=O)=O)C1)c1ccccc1)C)c1ccccc1 |
| Title of publication | Stereocontrolled Construction of Tetrahydropyrano[2,3-c]pyrazole Scaffold via an Organocatalyzed Formal [3 + 3] Annulation. |
| Authors of publication | Zheng, Yin; Cui, Lei; Wang, Youming; Zhou, Zhenghong |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 10 |
| Pages of publication | 4340 - 4346 |
| a | 8.308 ± 0.002 Å |
| b | 12.155 ± 0.003 Å |
| c | 16.137 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1629.6 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0245 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0662 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
4031995.cif |
| 183544 | 2016-06-16 | cif/ Adding structures of 4031995 via cif-deposit CGI script. |
4031995.cif |
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Users of the data should acknowledge the original authors of the
structural data.