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Information card for entry 7118275
Preview
| Coordinates | 7118275.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H21 N O4 |
|---|---|
| Calculated formula | C22 H21 N O4 |
| SMILES | O=C1Nc2ccccc2[C@@H]2[C@H]([C@@H](c3ccccc3)C[C@]12C(=O)OC)C(=O)C.O=C1Nc2ccccc2[C@H]2[C@@H]([C@H](c3ccccc3)C[C@@]12C(=O)OC)C(=O)C |
| Title of publication | Amide-assisted intramolecular [3+2] annulation of cyclopropane ring-opening: a facile and diastereoselective access to the tricyclic core of (±)-scandine. |
| Authors of publication | Xiao, Jun-An; Xia, Peng-Ju; Zhang, Xing-Yu; Chen, Xiao-Qing; Ou, Guang-Chuan; Yang, Hua |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 10 |
| Pages of publication | 2177 - 2180 |
| a | 9.035 ± 0.002 Å |
| b | 13.258 ± 0.003 Å |
| c | 16.686 ± 0.004 Å |
| α | 90.402 ± 0.003° |
| β | 103.495 ± 0.003° |
| γ | 105.139 ± 0.003° |
| Cell volume | 1871.2 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0644 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118275.cif |
| 206958 | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7118275.cif |
| 175864 | 2016-02-04 | cif/ Updating files of 7118274, 7118275, 7118276 Original log message: Adding full bibliography for 7118274--7118276.cif. |
7118275.cif |
| 173485 | 2016-01-05 | cif/ Adding structures of 7118274, 7118275, 7118276 via cif-deposit CGI script. |
7118275.cif |
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