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Information card for entry 7131005
Preview
| Coordinates | 7131005.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H31 Cl N3 O3 |
|---|---|
| Calculated formula | C27 H31 Cl N3 O3 |
| Title of publication | Asymmetric construction of densely functionalized three-dimensional aza-tetracyclic scaffolds for drug discovery |
| Authors of publication | Umedera, Kohei; Morita, Taiki; Nakamura, Hiroyuki |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 6.1843 ± 0.0001 Å |
| b | 11.5565 ± 0.0001 Å |
| c | 34.6069 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2473.32 ± 0.05 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 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 | 0.0946 |
| Residual factor for significantly intense reflections | 0.0934 |
| Weighted residual factors for significantly intense reflections | 0.2541 |
| Weighted residual factors for all reflections included in the refinement | 0.2563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279267 (current) | 2022-11-15 | cif/ Adding structures of 7131005 via cif-deposit CGI script. |
7131005.cif |
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Users of the data should acknowledge the original authors of the
structural data.