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Information card for entry 1547177
Preview
| Coordinates | 1547177.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H13 Cl N2 O2 |
|---|---|
| Calculated formula | C17 H13 Cl N2 O2 |
| SMILES | Clc1ccc([C@H]2O[C@@]32C(=O)N(N=C3C)c2ccccc2)cc1 |
| Title of publication | Diastereodivergent and Enantioselective Access to Spiroepoxides via Organocatalytic Epoxidation of Unsaturated Pyrazolones. |
| Authors of publication | Meninno, Sara; Roselli, Angelo; Capobianco, Amedeo; Overgaard, Jacob; Lattanzi, Alessandra |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 19 |
| Pages of publication | 5030 - 5033 |
| a | 8.3966 ± 0.0002 Å |
| b | 10.4923 ± 0.0003 Å |
| c | 16.3473 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1440.19 ± 0.06 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| 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 | 0.0401 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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 |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547177.cif |
| 202773 | 2017-11-07 | cif/ Updating files of 1547176, 1547177 Original log message: Adding full bibliography for 1547176--1547177.cif. |
1547177.cif |
| 200906 | 2017-09-15 | cif/ Adding structures of 1547177 via cif-deposit CGI script. |
1547177.cif |
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Users of the data should acknowledge the original authors of the
structural data.