Information card for entry 2237377

Structure parameters

• Chemical name: (7a<i>R</i>)-1-[(2<i>R</i>,5<i>S</i>,<i>E</i>)-6-Hydroxy-5,6-dimethylhept- 3-en-2-yl]-7a-methylhexahydro-1<i>H</i>-inden-4(2<i>H</i>)-one
• Formula: C19 H32 O2
• Calculated formula: C19 H32 O2
• SMILES: [C@@H]1(CC[C@H]2C(=O)CCC[C@]12C)[C@H](C)/C=C/[C@H](C)C(O)(C)C
• Title of publication: (7a<i>R</i>)-1-[(2<i>R</i>,5<i>S</i>,<i>E</i>)-6-Hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methylhexahydro-1<i>H</i>-inden-4(2<i>H</i>)-one
• Authors of publication: Rivadulla, Marcos L.; Sene, Massene; González, María; Covelo, Berta
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o218
• a: 20.057 ± 0.004 Å
• b: 7.3816 ± 0.0015 Å
• c: 13.7 ± 0.003 Å
• α: 90°
• β: 112.324 ± 0.004°
• γ: 90°
• Cell volume: 1876.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1515
• 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: Yes