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Information card for entry 7226980
Preview
| Coordinates | 7226980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H29 N O3 S |
|---|---|
| Calculated formula | C27 H29 N O3 S |
| SMILES | S1[C@@]2(CC(=O)CCC2)C[C@@H](c2c3ccccc3n(c12)C(=O)OC(C)(C)C)c1ccccc1 |
| Title of publication | Remote Stereocontrolled Asymmetric 1,6-Addition/1,4-Addition Cascade Reactions between Cyclic Dienones and 2-Indolinethiones |
| Authors of publication | Sun, Xiaohua; Fei, Jie; Zou, Chuncheng; Lu, Min; Ye, Jinxing |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 11.477 ± 0.005 Å |
| b | 19.264 ± 0.008 Å |
| c | 21.97 ± 0.009 Å |
| α | 90° |
| β | 90.732 ± 0.005° |
| γ | 90° |
| Cell volume | 4857 ± 4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0839 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1253 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.873 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187720 (current) | 2016-11-01 | cif/ Adding structures of 7226980, 7226981, 7226982 via cif-deposit CGI script. |
7226980.cif |
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Users of the data should acknowledge the original authors of the
structural data.