Information card for entry 2213457

Structure parameters

• Common name: (-)metasantonic acid
• Chemical name: (-)-(1R,3aS,4R,5S,7aS,9R)-octahydro-α,3a, 5-trimethyl-6,8-dioxo-1,4-methano-1H-indene-1-acetic acid
• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O=C1[C@H]([C@@H]2[C@]3(CC[C@]([C@H]3C1)(C2=O)[C@H](C(=O)O)C)C)C
• Title of publication: (–)-Metasantonic acid: alteration of the hydrogen-bonding mode in a diastereomer of santonic acid
• Authors of publication: Zinczuk, Juan; Ruveda, Edmundo A.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2370 - o2372
• a: 9.4191 ± 0.0002 Å
• b: 11.7706 ± 0.0002 Å
• c: 12.2382 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1356.83 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.027
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes