Information card for entry 2017071

Structure parameters

• Chemical name: (3bR,5aR,9aR,9bR)-3b,6,6,9a-tetramethyl-4,5,5a,6,8,9,9a,9b,10,11- decahydrophenanthro[1,2-<i>c</i>]furan-7(3bH)-one
• Formula: C20 H28 O2
• Calculated formula: C20 H28 O2
• SMILES: O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCc2c1coc2)C)C
• 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: 12.3336 ± 0.0001 Å
• b: 7.4124 ± 0.0001 Å
• c: 18.2476 ± 0.0001 Å
• α: 90°
• β: 101.93 ± 0.001°
• γ: 90°
• Cell volume: 1632.19 ± 0.03 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: 0.0304
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes