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Information card for entry 4021938
Preview
Coordinates | 4021938.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H20 O3 |
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Calculated formula | C17 H20 O3 |
SMILES | O[C@]12OC(=O)C3=C1[C@](CC[C@@]1(C2=CCC1)C)(C=CC3)C.O[C@@]12OC(=O)C3=C1[C@@](CC[C@]1(C2=CCC1)C)(C=CC3)C |
Title of publication | Synthetic Study of 1,3-Butadiene-Based IMDA Approach to Construct a [5-7-6] Tricyclic Core and Its Application to the Total Synthesis of C8-epi-Guanacastepene O |
Authors of publication | Chuang-Chuang Li; Cui-Hua Wang; Bo Liang; Xin-Hao Zhang; Lu-Jiang Deng; Shuang Liang; Jia-Hua Chen; Yun-Dong Wu; Zhen Yang |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2006 |
Journal volume | 71 |
Pages of publication | 6892 - 6897 |
a | 6.7244 ± 0.0013 Å |
b | 8.0417 ± 0.0016 Å |
c | 13.879 ± 0.003 Å |
α | 76.24 ± 0.03° |
β | 89.16 ± 0.03° |
γ | 83.32 ± 0.03° |
Cell volume | 724 ± 0.2 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 | 0.0776 |
Residual factor for significantly intense reflections | 0.0455 |
Weighted residual factors for significantly intense reflections | 0.1063 |
Weighted residual factors for all reflections included in the refinement | 0.1128 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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