Information card for entry 2006296

Structure parameters

• Chemical name: 6α,7β-dihydroxyvouacapan-17β-oic acid
• Formula: C20 H28 O5
• Calculated formula: C20 H28 O5
• SMILES: O[C@@H]1[C@@H](O)[C@@H]2C(CCC[C@]2([C@H]2[C@H]1[C@H](c1c(occ1)C2)C(=O)O)C)(C)C
• Title of publication: 6α,7β-Dihydroxyvouacapan-17β-oic Acid
• Authors of publication: Ruggiero, Silvana Guilardi; Rodrigues, Bernardo Lages; Fernandes, Nelson Goncalves; Stefani, Guglielmo Marconi; Veloso, Dorila Pilo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 982 - 984
• a: 8.293 ± 0.001 Å
• b: 9.589 ± 0.002 Å
• c: 22.698 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1805 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.075
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections: 0.1581
• Weighted residual factors for significantly intense reflections: 0.1357
• Goodness-of-fit parameter for all reflections: 1.216
• Goodness-of-fit parameter for significantly intense reflections: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No