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Information card for entry 1529374
Preview
| Coordinates | 1529374.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H20 N2 O2 S |
|---|---|
| Calculated formula | C22 H20 N2 O2 S |
| SMILES | c1(ccccc1)[C@H]1C(c2ccccc2)=N[C@@H](c2ccccc2)N1S(=O)(=O)C.c1(ccccc1)[C@@H]1C(c2ccccc2)=N[C@H](c2ccccc2)N1S(=O)(=O)C |
| Title of publication | [3 + 2] Cycloaddition/Oxidative Aromatization Sequence via Photoredox Catalysis: One-Pot Synthesis of Oxazoles from 2H-Azirines and Aldehydes. |
| Authors of publication | Zeng, Ting-Ting; Xuan, Jun; Ding, Wei; Wang, Kuan; Lu, Liang-Qiu; Xiao, Wen-Jing |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 16 |
| Pages of publication | 4070 - 4073 |
| a | 11.5958 ± 0.0016 Å |
| b | 12.0999 ± 0.0017 Å |
| c | 14.031 ± 0.002 Å |
| α | 90° |
| β | 97.891 ± 0.002° |
| γ | 90° |
| Cell volume | 1950 ± 0.5 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0693 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1371 |
| Weighted residual factors for all reflections included in the refinement | 0.1551 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529374.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529374.cif |
| 154778 | 2015-09-06 | cif/ Updating files of 1529374 Original log message: Adding full bibliography for 1529374.cif. |
1529374.cif |
| 153146 | 2015-08-08 | cif/ Adding structures of 1529374 via cif-deposit CGI script. |
1529374.cif |
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