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Information card for entry 7121258
Preview
| Coordinates | 7121258.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H24 F N3 O2 S |
|---|---|
| Calculated formula | C25 H24 F N3 O2 S |
| SMILES | S(=O)(=O)(NN1C(n2c3c(c(c2)C)ccc(F)c3)c2c(cccc2)CC1)c1ccc(cc1)C |
| Title of publication | Highly diastereoselective oxa-[3+3] cyclization with C,N-cyclic azomethine imines via the copper-catalyzed aerobic oxygenated C[double bond, length as m-dash]C bond of indoles. |
| Authors of publication | Yu, Lemao; Zhong, Yuan; Yu, Jicong; Gan, Lu; Cai, Zhengjun; Wang, Rui; Jiang, Xianxing |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 19 |
| Pages of publication | 2353 - 2356 |
| a | 8.9433 ± 0.0001 Å |
| b | 19.2152 ± 0.0003 Å |
| c | 13.0237 ± 0.0002 Å |
| α | 90° |
| β | 96.049 ± 0.001° |
| γ | 90° |
| Cell volume | 2225.63 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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 |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121258.cif |
| 228260 | 2019-11-17 | cif/ Updating files of 7121256, 7121257, 7121258 Original log message: Adding full bibliography for 7121256--7121258.cif. |
7121258.cif |
| 206282 | 2018-02-08 | cif/ Adding structures of 7121256, 7121257, 7121258 via cif-deposit CGI script. |
7121258.cif |
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Users of the data should acknowledge the original authors of the
structural data.