Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7238049
Preview
| Coordinates | 7238049.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H32 N4 O2 |
|---|---|
| Calculated formula | C31 H32 N4 O2 |
| Title of publication | Theobromine and direct arylation: a sustainable and scalable solution to minimize aggregation caused quenching |
| Authors of publication | Huang, Yunping; Liu, Yun; Sommerville, Parker J. W.; Kaminsky, Werner; Ginger, David S.; Luscombe, Christine K. |
| Journal of publication | Green Chemistry |
| Year of publication | 2019 |
| a | 21.6 ± 0.0016 Å |
| b | 12.9539 ± 0.001 Å |
| c | 8.945 ± 0.0006 Å |
| α | 90° |
| β | 90.508 ± 0.004° |
| γ | 90° |
| Cell volume | 2502.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0687 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242692 (current) | 2019-11-26 | cif/ Adding structures of 7238048, 7238049, 7238050 via cif-deposit CGI script. |
7238049.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.