Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551073
Preview
| Coordinates | 1551073.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H35 Br N2 O3 |
|---|---|
| Calculated formula | C39 H35 Br N2 O3 |
| SMILES | Brc1ccc2c3[C@@H]([C@H](N(NC(=O)c4ccccc4)c3ccc2c1)c1c(O)ccc2ccccc12)c1c(cccc1)C.OC(C)C |
| Title of publication | Conversion of Two Stereocenters to One or Two Chiral Axes: Atroposelective Synthesis of 2,3-Diarylbenzoindoles |
| Authors of publication | Hu, Yu-Long; Wang, Zhe; Yang, Hui; Chen, Jie; Wu, Zi-Bo; Lei, Yibo; Zhou, Ling |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 11.153 ± 0.002 Å |
| b | 11.57 ± 0.002 Å |
| c | 25.918 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3344.5 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1314 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1475 |
| Weighted residual factors for all reflections included in the refinement | 0.1773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215337 (current) | 2019-05-21 | cif/ Adding structures of 1551072, 1551073, 1551074, 1551075, 1551076 via cif-deposit CGI script. |
1551073.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.