Information card for entry 2003361

Structure parameters

• Common name: diosphenol
• Chemical name: (Z)-12-hydroxy-14,15-dinorlabda-8(17),11-dien-13-one
• Formula: C18 H28 O2
• Calculated formula: C18 H28 O2
• SMILES: OC(=C\[C@H]1C(=C)CC[C@H]2C(CCC[C@]12C)(C)C)/C(=O)C
• Title of publication: (<i>Z</i>)-12-Hydroxy-14,15-dinorlabda-8(17),11-dien-13-one, C~18~H~28~O~2~
• Authors of publication: Grant, P. K.; Hanton, L. R.; Wong, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 4
• Pages of publication: 743 - 744
• a: 7.353 ± 0.009 Å
• b: 10.805 ± 0.007 Å
• c: 9.959 ± 0.011 Å
• α: 90°
• β: 93.2 ± 0.1°
• γ: 90°
• Cell volume: 790 ± 1.4 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections: 0.1464
• Weighted residual factors for significantly intense reflections: 0.1357
• Goodness-of-fit parameter for all reflections: 0.973
• Goodness-of-fit parameter for significantly intense reflections: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No