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Information card for entry 1557616
Preview
Coordinates | 1557616.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H20 O3 |
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Calculated formula | C15 H20 O3 |
SMILES | O=C1[C@]23[C@]4(C[C@H](O)[C@H](C(=O)C2)CC3)CCC[C@@H]4C1.O=C1[C@@]23[C@@]4(C[C@@H](O)[C@@H](C(=O)C2)CC3)CCC[C@H]4C1 |
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 | 7.2165 ± 0.0003 Å |
b | 8.3504 ± 0.0003 Å |
c | 11.317 ± 0.0004 Å |
α | 82.649 ± 0.003° |
β | 76.258 ± 0.003° |
γ | 68.964 ± 0.004° |
Cell volume | 617.61 ± 0.04 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0473 |
Residual factor for significantly intense reflections | 0.0447 |
Weighted residual factors for significantly intense reflections | 0.1181 |
Weighted residual factors for all reflections included in the refinement | 0.1208 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1557616.html
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Users of the data should acknowledge the original authors of the
structural data.