Information card for entry 2229992

Structure parameters

• Common name: Royleanone
• Chemical name: (4b<i>S</i>,8a<i>S</i>)-3-hydroxy-2-isopropyl-4b,8,8-trimethyl- 4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1,4-dione
• Formula: C20 H28 O3
• Calculated formula: C20 H28 O3
• SMILES: O=C1C2=C(CC[C@H]3C(CCC[C@]23C)(C)C)C(=O)C(=C1O)C(C)C
• Title of publication: Redetermined structure, intermolecular interactions and absolute configuration of royleanone
• Authors of publication: Fun, Hoong-Kun; Chantrapromma, Suchada; Salae, Abdul Wahab; Razak, Ibrahim Abdul; Karalai, Chatchanok
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1032 - o1033
• a: 10.2247 ± 0.0002 Å
• b: 7.6353 ± 0.0001 Å
• c: 10.7292 ± 0.0002 Å
• α: 90°
• β: 97.992 ± 0.001°
• γ: 90°
• Cell volume: 829.48 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0363
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes