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Information card for entry 1529372
Preview
| Coordinates | 1529372.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H24 F3 N O4 S |
|---|---|
| Calculated formula | C28 H24 F3 N O4 S |
| SMILES | S(=O)(=O)([C@H]1[C@H]2[C@@](N=C1c1ccccc1)([C@H]([C@@H]2c1ccccc1)C(=O)OC)C(F)(F)F)c1ccc(cc1)C.S(=O)(=O)([C@@H]1[C@@H]2[C@](N=C1c1ccccc1)([C@@H]([C@H]2c1ccccc1)C(=O)OC)C(F)(F)F)c1ccc(cc1)C |
| Title of publication | Base-Catalyzed Selective Synthesis of 2-Azabicyclo[3.2.0]hept-2-enes and Sulfonyl Vinyl-Substituted Pyrroles from 3-Aza-1,5-enynes. |
| Authors of publication | Xin, Xiaoyi; Wang, Haolong; Li, Xincheng; Wang, Dongping; Wan, Boshun |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 16 |
| Pages of publication | 3944 - 3947 |
| a | 15.6589 ± 0.0011 Å |
| b | 9.9834 ± 0.0007 Å |
| c | 16.2519 ± 0.0012 Å |
| α | 90° |
| β | 92.274 ± 0.002° |
| γ | 90° |
| Cell volume | 2538.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1005 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
1529372.cif |
| 154775 | 2015-09-06 | cif/ Updating files of 1529370, 1529371, 1529372, 1529373 Original log message: Adding full bibliography for 1529370--1529373.cif. |
1529372.cif |
| 153142 | 2015-08-08 | cif/ Adding structures of 1529372 via cif-deposit CGI script. |
1529372.cif |
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