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Information card for entry 1512085
Preview
| Coordinates | 1512085.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H30 N2 O2 S |
|---|---|
| Calculated formula | C37 H30 N2 O2 S |
| SMILES | S(=O)(=O)(/N=C1/N2[C@@]([C@@H]1c1ccccc1)(c1ccccc1)C=C(c1ccccc1C2)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(/N=C1/N2[C@]([C@H]1c1ccccc1)(c1ccccc1)C=C(c1ccccc1C2)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Parallel Copper Catalysis: Diastereoselective Synthesis of Polyfunctionalized Azetidin-2-imines. |
| Authors of publication | Xing, Yanpeng; Zhao, Hongyang; Shang, Qiongyi; Wang, Jing; Lu, Ping; Wang, Yanguang |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 11 |
| Pages of publication | 2668 - 2671 |
| a | 11.6466 ± 0.0009 Å |
| b | 11.9984 ± 0.0009 Å |
| c | 12.9367 ± 0.0012 Å |
| α | 67.388 ± 0.008° |
| β | 64.731 ± 0.008° |
| γ | 85.073 ± 0.006° |
| Cell volume | 1502.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.101 |
| Residual factor for significantly intense reflections | 0.0746 |
| Weighted residual factors for significantly intense reflections | 0.1879 |
| Weighted residual factors for all reflections included in the refinement | 0.2105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1512085.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512085.cif |
| 87215 | 2013-07-14 | cif/ Adding structures of 1512085 via cif-deposit CGI script. |
1512085.cif |
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Users of the data should acknowledge the original authors of the
structural data.