Information card for entry 2209239

Structure parameters

• Common name: (-)-isosantonic acid
• Chemical name: (1R,3aS,6aS,7R,9S)-(-)-α,3a,7-trimethyl-5,8-dioxo-1,4- ethanoperhydropentalene-1-acetic acid'
• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O=C1[C@@]2(CC[C@@]3([C@@H](C(=O)C[C@H]23)[C@H]1C)C)[C@@H](C(=O)O)C
• Title of publication: (–)-Isosantonic acid: alteration of the hydrogen-bonding mode by configurational inversion at a single centre in a γ,ε-diketocarboxylic 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: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2120 - o2122
• a: 8.3801 ± 0.0002 Å
• b: 12.5398 ± 0.0002 Å
• c: 12.6852 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1333.02 ± 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: 0.025
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes