Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551074
Preview
| Coordinates | 1551074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H33 Br N2 O4 S |
|---|---|
| Calculated formula | C48 H33 Br N2 O4 S |
| SMILES | Brc1c(c2c3c(ccc4c3cc(cc4)c3ccccc3)n(c2c2c3ccccc3ccc2OS(=O)(=O)c2ccc(cc2)C)NC(=O)c2ccccc2)cccc1 |
| 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 | 15.033 ± 0.005 Å |
| b | 8.026 ± 0.002 Å |
| c | 18.952 ± 0.006 Å |
| α | 90° |
| β | 93.392 ± 0.006° |
| γ | 90° |
| Cell volume | 2282.6 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.1054 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.1739 |
| Weighted residual factors for all reflections included in the refinement | 0.206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| 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. |
1551074.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.