Information card for entry 2241997

Structure parameters

• 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
• 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 ų
• 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