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Information card for entry 7120840
Preview
| Coordinates | 7120840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H22 N2 O3 |
|---|---|
| Calculated formula | C20 H22 N2 O3 |
| SMILES | O(C(=O)n1c2c3c(C[C@H]4N(C(=O)C(=C4c3ccc2)C)C)c1)C(C)(C)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 | 10.0741 ± 0.001 Å |
| b | 7.6193 ± 0.0015 Å |
| c | 11.4018 ± 0.0017 Å |
| α | 90° |
| β | 90.452 ± 0.009° |
| γ | 90° |
| Cell volume | 875.1 ± 0.2 Å3 |
| Cell temperature | 294.7 ± 0.2 K |
| Ambient diffraction temperature | 294.7 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1163 |
| Residual factor for significantly intense reflections | 0.0668 |
| Weighted residual factors for significantly intense reflections | 0.1437 |
| Weighted residual factors for all reflections included in the refinement | 0.1792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
7120840.cif |
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Users of the data should acknowledge the original authors of the
structural data.