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Information card for entry 4127458
Preview
| Coordinates | 4127458.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H33 N O4 S |
|---|---|
| Calculated formula | C26 H33 N O4 S |
| SMILES | S(=O)(=O)(N1C[C@@]2(CCC[C@]3(O)[C@@H]4C[C@@H]5C[C@@H]6[C@@H]1[C@]23CC[C@]46C(=O)C5)C)c1ccc(cc1)C |
| Title of publication | Enantioselective Total Synthesis of (-)-Arcutinine. |
| Authors of publication | Nie, Wei; Gong, Jing; Chen, Zhihao; Liu, Jiazhen; Tian, Di; Song, Hao; Liu, Xiao-Yu; Qin, Yong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 24 |
| Pages of publication | 9712 - 9718 |
| a | 10.496 ± 0.0005 Å |
| b | 13.6381 ± 0.0008 Å |
| c | 15.8459 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2268.27 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 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 | 0.074 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| 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 |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4127458.cif |
| 220731 | 2019-11-02 | cif/ Adding structures of 4127458 via cif-deposit CGI script. |
4127458.cif |
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Users of the data should acknowledge the original authors of the
structural data.