Information card for entry 2011421

Structure parameters

• Chemical name: 5-oxocyclooctanecarboxylic acid
• Formula: C9 H14 O3
• Calculated formula: C9 H14 O3
• SMILES: O=C1CCCC(CCC1)C(=O)O
• Title of publication: 5-Oxocyclooctanecarboxylic acid: hydrogen-bonding pattern and conformational disorder in a medium-ring ε-keto acid
• Authors of publication: Lalancette, Roger A.; Brunskill, Andrew P. J.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1260 - 1262
• a: 6.7449 ± 0.0008 Å
• b: 9.8755 ± 0.0013 Å
• c: 13.878 ± 0.002 Å
• α: 81.586 ± 0.01°
• β: 86.189 ± 0.01°
• γ: 88.519 ± 0.009°
• Cell volume: 912.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes