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Information card for entry 1557580
Preview
| Coordinates | 1557580.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H12 N4 O3 S |
|---|---|
| Calculated formula | C15 H12 N4 O3 S |
| SMILES | s1c([C@H]([C@@]2(N=N#N)Cc3c(cccc3)C2=O)CN(=O)=O)ccc1 |
| Title of publication | H-bond donor-directed switching of diastereoselectivity in the Michael addition of α-azido ketones to nitroolefins |
| Authors of publication | Ding, Pei-Gang; Zhou, Feng; Wang, Xin; Zhao, Qiu-Hua; Yu, Jin-Sheng; Zhou, Jian |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 15 |
| Pages of publication | 3852 - 3861 |
| a | 6.4901 ± 0.0002 Å |
| b | 13.5853 ± 0.0004 Å |
| c | 17.2054 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1517 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0369 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557580.cif |
| 257380 | 2020-10-06 | cif/ Updating files of 1557580, 1557581, 1557582, 1557583, 1557584 Original log message: Adding full bibliography for 1557580--1557584.cif. |
1557580.cif |
| 251605 | 2020-05-05 | cif/ Updating files of 1557580, 1557581, 1557582, 1557583, 1557584 Original log message: Adding full bibliography for 1557580--1557584.cif. |
1557580.cif |
| 249306 | 2020-03-12 | cif/ Adding structures of 1557580, 1557581, 1557582, 1557583, 1557584 via cif-deposit CGI script. |
1557580.cif |
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Users of the data should acknowledge the original authors of the
structural data.