Information card for entry 2006566

Structure parameters

• Chemical name: 6α,7β-dihydroxyvouacapan-17β-lactone
• Formula: C20 H26 O4
• Calculated formula: C20 H26 O4
• SMILES: o1c2C[C@H]3[C@H]4[C@@H](OC(=O)[C@@H]4c2cc1)[C@H](O)[C@H]1C(CCC[C@]31C)(C)C
• Title of publication: 6α-Hydroxyvouacapan-7β,17β-lactone
• Authors of publication: Abrahão-Junior, Odonirio; Gambardella, Maria Teresa do P.; Ruggiero, Silvana Guilardi; Sacramento, Tania Marcia; Stefani, Guglielmo Marconi; Pilo-Veloso, Dorila
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1508 - 1510
• a: 7.8937 ± 0.0006 Å
• b: 10.808 ± 0.002 Å
• c: 19.523 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1665.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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: 0.2099
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections: 0.1795
• Weighted residual factors for significantly intense reflections: 0.1099
• Goodness-of-fit parameter for all reflections: 1.169
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No