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Information card for entry 4124412
Preview
Coordinates | 4124412.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H42 O2 |
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Calculated formula | C26 H42 O2 |
SMILES | [C@@H]1(CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3CC=C2C1)/C(=C/CCC)CCO)C)C)O |
Title of publication | Catalyst-Directed Diastereoselective Isomerization of Allylic Alcohols for the Stereoselective Construction of C(20) in Steroid Side Chains: Scope and Topological Diversification. |
Authors of publication | Li, Houhua; Mazet, Clément |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2015 |
Pages of publication | 150811163019004 |
a | 7.5739 ± 0.0003 Å |
b | 10.7023 ± 0.0003 Å |
c | 14.555 ± 0.0004 Å |
α | 84.447 ± 0.003° |
β | 87.768 ± 0.003° |
γ | 89.571 ± 0.003° |
Cell volume | 1173.37 ± 0.07 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 3 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0476 |
Residual factor for significantly intense reflections | 0.0442 |
Weighted residual factors for significantly intense reflections | 0.1219 |
Weighted residual factors for all reflections included in the refinement | 0.1266 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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