Information card for entry 2012082

Structure parameters

• Common name: gibberic acid monohydrate
• Chemical name: 1,7-dimethyl-8-oxo-4bα,7α-gibba-1,3,4a(10a)-triene-10β-carboxylic acid monohydrate
• Formula: C18 H22 O4
• Calculated formula: C18 H22 O4
• SMILES: O=C1[C@]2(CC[C@@H]3c4cccc(c4[C@@H]([C@]3(C1)C2)C(=O)O)C)C.O
• Title of publication: (‒)-Gibberic acid: hydrogen-bonding pattern of the monohydrate of a non-racemic tetracyclic δ-keto acid derivative of gibberellin A~3~
• Authors of publication: Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 841 - 843
• a: 8.841 ± 0.003 Å
• b: 6.283 ± 0.003 Å
• c: 14.646 ± 0.004 Å
• α: 90°
• β: 103.45 ± 0.02°
• γ: 90°
• Cell volume: 791.2 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes