Information card for entry 2227573

Structure parameters

• Chemical name: 6α-Hydroxy-5,6-dihydrosalviasperanol
• Formula: C20 H28 O4
• Calculated formula: C20 H28 O4
• SMILES: O1[C@@H]2[C@@H](O)[C@@H]3C(CCC[C@]13Cc1c2cc(c(O)c1O)C(C)C)(C)C
• Title of publication: 6α-Hydroxy-5,6-dihydrosalviasperanol
• Authors of publication: Asik, Safra Izuani Jama; Razak, Ibrahim Abdul; Salae, Abdul Wahab; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2899
• a: 6.2767 ± 0.0002 Å
• b: 11.7358 ± 0.0004 Å
• c: 23.7496 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1749.45 ± 0.1 ų
• Cell temperature: 100 ± 0.1 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: 0.0542
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes