Information card for entry 2012200

Structure parameters

• Common name: (-)-dioxosantadienic acid monohydrate
• Chemical name: (-)-2-(1,2,3,4,6,8a-hexahydro-5,8a-dimethyl-4,6-dioxo-3-naphthyl)propionic acid monohydrate
• Formula: C15 H20 O5
• Calculated formula: C15 H20 O5
• SMILES: O=C1[C@@H](CC[C@]2(C=CC(=O)C(=C12)C)C)[C@@H](C(=O)O)C.O
• Title of publication: (–)-Dioxosantadienic acid: hydrogen-bonding patterns in a bicyclic sesquiterpenoid keto acid and its monohydrate
• Authors of publication: Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1075 - 1078
• a: 8.72 ± 0.001 Å
• b: 18.17 ± 0.003 Å
• c: 9.589 ± 0.002 Å
• α: 90°
• β: 100.13 ± 0.02°
• γ: 90°
• Cell volume: 1495.6 ± 0.4 ų
• Cell temperature: 248 ± 2 K
• Ambient diffraction temperature: 248 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes