Information card for entry 2239651

Structure parameters

• Common name: Corymbolone
• Chemical name: (4<i>S</i>,4a<i>R</i>,6<i>R</i>,8a<i>R</i>)-4a-hydroxy-4,8a-dimethyl-6-(prop-1-en-2-yl)octahydronaphthalen-1(2<i>H</i>)-one
• Formula: C15 H24 O2
• Calculated formula: C15 H24 O2
• SMILES: CC(=C)[C@@H]1CC[C@@]2([C@](C1)(O)[C@@H](C)CCC2=O)C
• Title of publication: Corymbolone
• Authors of publication: Burrett, Stacey; Taylor, Dennis K.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o758
• a: 6.1057 ± 0.0002 Å
• b: 12.1389 ± 0.0002 Å
• c: 9.2737 ± 0.0002 Å
• α: 90°
• β: 99.302 ± 0.002°
• γ: 90°
• Cell volume: 678.3 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes