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Information card for entry 1508684
Preview
Coordinates | 1508684.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H22 O2 |
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Calculated formula | C15 H22 O2 |
SMILES | [C@@H]1(CCC(=C)C2=CCC[C@@]32[C@@H]1[C@H](CCC3)O)O.[C@H]1(CCC(=C)C2=CCC[C@]32[C@H]1[C@@H](CCC3)O)O |
Title of publication | Tandem semipinacol-type 1,2-carbon migration/aldol reaction toward the construction of [5-6-7] all-carbon tricyclic core of Calyciphylline A-type alkaloids. |
Authors of publication | Yang, Ming; Wang, Lin; He, Zheng-He; Wang, Shao-Hua; Zhang, Shu-Yu; Tu, Yong-Qiang; Zhang, Fu-Min |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 19 |
Pages of publication | 5114 - 5117 |
a | 8.404 ± 0.006 Å |
b | 12.59 ± 0.009 Å |
c | 12.974 ± 0.01 Å |
α | 97.43 ± 0.007° |
β | 103.628 ± 0.007° |
γ | 96.743 ± 0.007° |
Cell volume | 1307.2 ± 1.7 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0824 |
Residual factor for significantly intense reflections | 0.0521 |
Weighted residual factors for significantly intense reflections | 0.1281 |
Weighted residual factors for all reflections included in the refinement | 0.147 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1508684.html
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