Information card for entry 2017072

Structure parameters

• Chemical name: (3b<i>R</i>,5a<i>R</i>,6<i>S</i>,7<i>R</i>,9a<i>R</i>,9b<i>R</i>)-7-hydroxy- 6-hydroxymethyl-3b,6,9a-trimethyl-3b,5,5a,6,7,9,9a,9b,10,11- decahydrophenanthro[1,2-<i>c</i>]furan-8(4<i>H</i>)-one
• Formula: C20 H28 O4
• Calculated formula: C20 H28 O4
• SMILES: C1C(=O)[C@@H]([C@]([C@@H]2CC[C@@]3([C@@H]([C@@]12C)CCc1c3coc1)C)(C)CO)O
• Title of publication: Absolute structures and conformations of the spongian diterpenes spongia-13(16),14-dien-3-one, epispongiadiol and spongiadiol
• Authors of publication: Yong, Ken W. L.; Garson, Mary J.; Bernhardt, Paul V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o167 - o170
• a: 9.5317 ± 0.0001 Å
• b: 7.8958 ± 0.0001 Å
• c: 11.6742 ± 0.0001 Å
• α: 90°
• β: 101.734 ± 0.001°
• γ: 90°
• Cell volume: 860.244 ± 0.016 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0452
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes