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Information card for entry 1529371
Preview
| Coordinates | 1529371.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H24 F3 N O5 S |
|---|---|
| Calculated formula | C28 H24 F3 N O5 S |
| SMILES | S(=O)(=O)(N(/C(=C/C(=O)OC)C(F)(F)F)C(C#CCOc1ccccc1)c1ccccc1)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 | 12.978 ± 0.004 Å |
| b | 13.576 ± 0.004 Å |
| c | 16.636 ± 0.005 Å |
| α | 84.126 ± 0.006° |
| β | 79.909 ± 0.007° |
| γ | 65.828 ± 0.007° |
| Cell volume | 2631.2 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1123 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.1698 |
| Weighted residual factors for all reflections included in the refinement | 0.1931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
1529371.cif |
| 154775 | 2015-09-06 | cif/ Updating files of 1529370, 1529371, 1529372, 1529373 Original log message: Adding full bibliography for 1529370--1529373.cif. |
1529371.cif |
| 153140 | 2015-08-08 | cif/ Adding structures of 1529371 via cif-deposit CGI script. |
1529371.cif |
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Users of the data should acknowledge the original authors of the
structural data.