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Information card for entry 4132231
Preview
| Coordinates | 4132231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H19 F3 N2 O3 |
|---|---|
| Calculated formula | C20 H19 F3 N2 O3 |
| SMILES | O(C(=O)C1(N(N=C(c2ccc(cc2)C(F)(F)F)C1)c1ccc(OC)cc1)C)C |
| Title of publication | Discovery of Fluorogenic Diarylsydnone-Alkene Photoligation: Conversion of ortho-Dual-Twisted Diarylsydnones into Planar Pyrazolines. |
| Authors of publication | Zhang, Linmeng; Zhang, Xiaocui; Yao, Zhuojun; Jiang, Shichao; Deng, Jiajie; Li, Bo; Yu, Zhipeng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 24 |
| Pages of publication | 7390 - 7394 |
| a | 11.47072 ± 0.00018 Å |
| b | 9.95859 ± 0.00017 Å |
| c | 33.1143 ± 0.0006 Å |
| α | 90° |
| β | 96.5187 ± 0.0016° |
| γ | 90° |
| Cell volume | 3758.26 ± 0.11 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.192 |
| Weighted residual factors for all reflections included in the refinement | 0.1972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4132231.cif |
| 242232 | 2019-11-26 | cif/ Adding structures of 4132231 via cif-deposit CGI script. |
4132231.cif |
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Users of the data should acknowledge the original authors of the
structural data.