Information card for entry 2217472

Structure parameters

• Common name: rupestonic acid
• Chemical name: (5<i>R</i>,8<i>R</i>)-2-(3,8-Dimethyl-2-oxo-1,2,4,5,6,7,8,8a- octahydroazulen-5-yl)acrylic acid
• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O=C(O)C(=C)[C@H]1CC[C@@H](C)[C@@H]2C(=C(C(=O)C2)C)C1
• Title of publication: (5<i>R</i>,8<i>R</i>)-2-(3,8-Dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)acrylic acid (rupestonic acid)
• Authors of publication: Haji Akber Aisa; Jian-Ping Yong; Qiao-Ying Lv; Tao Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o479 - o479
• a: 9.5295 ± 0.0019 Å
• b: 9.4821 ± 0.0019 Å
• c: 15.047 ± 0.003 Å
• α: 90°
• β: 98.36 ± 0.03°
• γ: 90°
• Cell volume: 1345.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1016
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes