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Information card for entry 4518896
Preview
| Coordinates | 4518896.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H28 O6 |
|---|---|
| Calculated formula | C19 H28 O6 |
| SMILES | O1C2(OCC1)[C@@]1([C@H]3[C@](C)(CC2)C2(OCCO2)CCC3)[C@](O)(C)C(=O)C1 |
| Title of publication | Stereoselective Synthesis of trans-Decalin-Based Spirocarbocycles via Photocyclization of 1,2-Diketones |
| Authors of publication | Chen, Sijia; Zhang, Zhongchao; Jiang, Chongguo; Zhao, Chunbo; Luo, Haojie; Huang, Jun; Yang, Zhen |
| Journal of publication | ACS Omega |
| Year of publication | 2021 |
| a | 8.17106 ± 0.00013 Å |
| b | 34.8703 ± 0.0006 Å |
| c | 9.23924 ± 0.00015 Å |
| α | 90° |
| β | 91.1734 ± 0.0015° |
| γ | 90° |
| Cell volume | 2631.96 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267536 (current) | 2021-07-15 | cif/ Adding structures of 4518896 via cif-deposit CGI script. |
4518896.cif |
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Users of the data should acknowledge the original authors of the
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