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Information card for entry 7238048
Preview
| Coordinates | 7238048.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H54 N8 O4 |
|---|---|
| Calculated formula | C46 H54 N8 O4 |
| 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 | 4.7211 ± 0.0018 Å |
| b | 13.737 ± 0.005 Å |
| c | 15.384 ± 0.006 Å |
| α | 77.216 ± 0.014° |
| β | 86.717 ± 0.015° |
| γ | 85.596 ± 0.018° |
| Cell volume | 969.3 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2578 |
| Residual factor for significantly intense reflections | 0.0753 |
| Weighted residual factors for significantly intense reflections | 0.14 |
| Weighted residual factors for all reflections included in the refinement | 0.1999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.915 |
| 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. |
7238048.cif |
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Users of the data should acknowledge the original authors of the
structural data.