Information card for entry 2205597

Structure parameters

• Chemical name: (1S*,4aR*,8aR*)-decahydronaphthalene-1-carboxylic acid
• Formula: C11 H18 O2
• Calculated formula: C11 H18 O2
• SMILES: O=C(O)[C@H]1CCC[C@H]2CCCC[C@@H]12.O=C(O)[C@@H]1CCC[C@@H]2CCCC[C@H]12
• Title of publication: Formation of non-centrosymmetric dimers in (1<i>S</i>*,4a<i>R</i>*,8a<i>R</i>*)-decahydronaphthalene-1-carboxylic acid
• Authors of publication: Davison, Mark; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o877 - o879
• a: 21.893 ± 0.009 Å
• b: 7.756 ± 0.003 Å
• c: 13.187 ± 0.007 Å
• α: 90°
• β: 112.23 ± 0.03°
• γ: 90°
• Cell volume: 2072.7 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No