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Information card for entry 2241997
Preview
Coordinates | 2241997.cif |
---|---|
Structure factors | 2241997.hkl |
Original paper (by DOI) | HTML |
Chemical name | (1<i>R</i>,3a<i>R</i>,7a<i>R</i>)-1-{(<i>S</i>)-1-[(2<i>R</i>,5<i>S</i>)-5-(3-Hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-inden-4-one |
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Formula | C21 H36 O3 |
Calculated formula | C21 H36 O3 |
SMILES | O=C1CCC[C@]2([C@H]1CC[C@@H]2[C@H](C)[C@@H]1O[C@@H](CC1)C(O)(CC)CC)C |
Title of publication | Crystal structure of (1<i>R</i>,3a<i>R</i>,7a<i>R</i>)-1-{(<i>S</i>)-1-[(2<i>R</i>,5<i>S</i>)-5-(3-hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-inden-4-one |
Authors of publication | Martínez, Andrea; Santalla, Hugo; Garrido, Fátima; Barry, Aliou Hamady; Gaye, Mohamed; Fall Diop, Yagamare |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | 2 |
Pages of publication | 115 - 117 |
a | 9.4601 ± 0.0003 Å |
b | 6.3779 ± 0.0002 Å |
c | 16.7425 ± 0.0004 Å |
α | 90° |
β | 104.196 ± 0.001° |
γ | 90° |
Cell volume | 979.32 ± 0.05 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0335 |
Residual factor for significantly intense reflections | 0.033 |
Weighted residual factors for significantly intense reflections | 0.0961 |
Weighted residual factors for all reflections included in the refinement | 0.0965 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2241997.html
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