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Information card for entry 7156010
Preview
| Coordinates | 7156010.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H22 Br N O2 |
|---|---|
| Calculated formula | C25 H22 Br N O2 |
| SMILES | Brc1ccc(C(=O)N2[C@H]([C@@H](C(=C)c3c2cccc3)C)c2ccc(OC)cc2)cc1 |
| Title of publication | Highly efficient asymmetric construction of novel indolines and tetrahydroquinoline derivatives via aza-Barbier/C-N coupling reaction. |
| Authors of publication | Guo, Tao; Yuan, Bin-Hua; Liu, Wen-Jie |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2017 |
| Journal volume | 16 |
| Journal issue | 1 |
| Pages of publication | 57 - 61 |
| a | 7.297 ± 0.002 Å |
| b | 10.159 ± 0.003 Å |
| c | 14.198 ± 0.004 Å |
| α | 90° |
| β | 97.465 ± 0.004° |
| γ | 90° |
| Cell volume | 1043.6 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0862 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7156010.cif |
| 230641 | 2019-11-17 | cif/ Updating files of 7156009, 7156010, 7156011 Original log message: Adding full bibliography for 7156009--7156011.cif. |
7156010.cif |
| 203966 | 2017-12-05 | cif/ Adding structures of 7156009, 7156010, 7156011 via cif-deposit CGI script. |
7156010.cif |
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Users of the data should acknowledge the original authors of the
structural data.