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Information card for entry 7120839
Preview
| Coordinates | 7120839.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H21 Br N2 O3 S |
|---|---|
| Calculated formula | C22 H21 Br N2 O3 S |
| SMILES | Brc1cccc2n(S(=O)(=O)c3ccc(cc3)C)cc(c12)C[C@H]1N(C(=O)C(=C)C1)C |
| Title of publication | Asymmetric formal synthesis of (+)-cycloclavine |
| Authors of publication | Chen, Jin-Quan; Song, Le-Le; Li, Feng-Xing; Shi, Zi-Fa; Cao, Xiao-Ping |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 6.7286 ± 0.0005 Å |
| b | 15.8258 ± 0.0009 Å |
| c | 19.843 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2113 ± 0.2 Å3 |
| Cell temperature | 291.17 ± 0.1 K |
| Ambient diffraction temperature | 291.17 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.087 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.0761 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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 |
|---|---|---|---|
| 202435 (current) | 2017-10-31 | cif/ Adding structures of 7120839, 7120840 via cif-deposit CGI script. |
7120839.cif |
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Users of the data should acknowledge the original authors of the
structural data.