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Information card for entry 1520639
Preview
| Coordinates | 1520639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H29 Cl N2 O2 S |
|---|---|
| Calculated formula | C33 H29 Cl N2 O2 S |
| SMILES | S(=O)(=O)(N(c1ccccc1)/C=C1\[C@H](c2cn(c3c2cccc3)C)[C@H](C1)c1ccc(Cl)cc1)c1ccc(cc1)C |
| Title of publication | Enantioselective gold-catalyzed intermolecular [2+2] versus [4+2]-cycloadditions of 3-styrylindoles with N-allenamides: observation of interesting substituent effects |
| Authors of publication | Wang, Yidong; Zhang, Peichao; Liu, Yuan; Xia, Fei; Zhang, Junliang |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 5564 |
| a | 10.1227 ± 0.0016 Å |
| b | 25.116 ± 0.004 Å |
| c | 11.547 ± 0.0018 Å |
| α | 90° |
| β | 97.553 ± 0.006° |
| γ | 90° |
| Cell volume | 2910.3 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1743 |
| Residual factor for significantly intense reflections | 0.0617 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1618 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| 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. |
1520639.cif |
| 170944 | 2015-12-09 | cif/ Updating files of 1520639, 1520640 Original log message: Adding full bibliography for 1520639--1520640.cif. |
1520639.cif |
| 139535 | 2015-06-24 | cif/ Adding structures of 1520639, 1520640 via cif-deposit CGI script. |
1520639.cif |
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Users of the data should acknowledge the original authors of the
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