Information card for entry 2226464

Structure parameters

• Common name: 7α-Hydroxyroyleanone or 7α,12-Dihydroxy-8,12-abietadiene,11,14-dione
• Chemical name: (4b<i>S</i>,8a<i>S</i>,10<i>R</i>)-3,10-dihydroxy-2-isopropyl-4b,8,8-trimethyl- 1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione
• Formula: C20 H28 O4
• Calculated formula: C20 H28 O4
• SMILES: O[C@@H]1C[C@H]2C(CCC[C@@]2(C2=C1C(=O)C(=C(O)C2=O)C(C)C)C)(C)C
• Title of publication: Redetermination and absolute configuration of 7α-hydroxyroyleanone
• Authors of publication: Razak, Ibrahim Abdul; Salae, Abdul Wahab; Chantrapromma, Suchada; Karalai, Chatchanok; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1566 - o1567
• a: 7.6729 ± 0.0001 Å
• b: 9.3972 ± 0.0001 Å
• c: 24.1946 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1744.52 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes