Information card for entry 2013585

Structure parameters

• Chemical name: (-)-2-(1,2,3,4,4a,5,6,7,8,8aα-decahydro-4aβ,8α-dimethyl- 7-oxo-2β-naphthyl)propionic acid
• Formula: C15 H24 O3
• Calculated formula: C15 H24 O3
• SMILES: O=C1CC[C@@]2(CC[C@H](C[C@H]2[C@@H]1C)[C@@H](C(=O)O)C)C
• Title of publication: (‒)-2-(1,2,3,4,4a,5,6,7,8,8aα-Decahydro-4aβ,8α-dimethyl-7-oxo-2β-naphthyl)propionic acid: catemeric hydrogen bonding in a bicyclic sesquiterpenoid ζ-keto acid
• Authors of publication: Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o580 - o582
• a: 10.136 ± 0.003 Å
• b: 14.867 ± 0.004 Å
• c: 10.238 ± 0.003 Å
• α: 90°
• β: 111.36 ± 0.02°
• γ: 90°
• Cell volume: 1436.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.117
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.12
• 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