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Information card for entry 1557613
Preview
| Coordinates | 1557613.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H28 O5 S |
|---|---|
| Calculated formula | C22 H28 O5 S |
| SMILES | S(=O)(=O)(OCC[C@@]12[C@@H](CCC1)CC(=O)[C@@]12CCCC(=O)C1)c1ccc(cc1)C.S(=O)(=O)(OCC[C@]12[C@H](CCC1)CC(=O)[C@]12CCCC(=O)C1)c1ccc(cc1)C |
| Title of publication | Facile access to diverse all-carbon quaternary center containing spirobicycles by exploring a tandem Castro‒Stephens coupling/acyloxy shift/cyclization/semipinacol rearrangement sequence |
| Authors of publication | Zhang, Ye; Zheng, Tian-Lu; Cheng, Fu; Dai, Kun-Long; Zhang, Kun; Ma, Ai-Jun; Zhang, Fu-Min; Zhang, Xiao-Ming; Wang, Shao-Hua; Tu, Yong-Qiang |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 15 |
| Pages of publication | 3878 - 3884 |
| a | 7.3975 ± 0.0003 Å |
| b | 10.7485 ± 0.0005 Å |
| c | 13.1441 ± 0.0005 Å |
| α | 92.571 ± 0.003° |
| β | 96.25 ± 0.004° |
| γ | 97.449 ± 0.004° |
| Cell volume | 1028.29 ± 0.08 Å3 |
| Cell temperature | 292.1 ± 0.3 K |
| Ambient diffraction temperature | 292.1 ± 0.3 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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 |
|---|---|---|---|
| 257383 (current) | 2020-10-06 | cif/ Updating files of 1557613, 1557614, 1557615, 1557616, 1557617, 1557618 Original log message: Adding full bibliography for 1557613--1557618.cif. |
1557613.cif |
| 251608 | 2020-05-05 | cif/ Updating files of 1557613, 1557614, 1557615, 1557616, 1557617, 1557618 Original log message: Adding full bibliography for 1557613--1557618.cif. |
1557613.cif |
| 249422 | 2020-03-17 | cif/ Adding structures of 1557613, 1557614, 1557615, 1557616, 1557617, 1557618 via cif-deposit CGI script. |
1557613.cif |
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Users of the data should acknowledge the original authors of the
structural data.