Information card for entry 2015669

Structure parameters

• Chemical name: (±)-3-Oxocyclopentanecarboxylic acid
• Formula: C6 H8 O3
• Calculated formula: C6 H8 O3
• SMILES: O=C1CC(CC1)C(=O)O
• Title of publication: (±)-3-Oxocyclopentanecarboxylic acid: the smallest keto acid known to aggregate by catemeric hydrogen bonding
• Authors of publication: Malak, Muhammad H.; Baker, Daniel; Brunskill, Andrew P. J.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o669 - o670
• a: 7.8564 ± 0.0008 Å
• b: 7.9812 ± 0.0008 Å
• c: 10.1367 ± 0.001 Å
• α: 90°
• β: 111.862 ± 0.005°
• γ: 90°
• Cell volume: 589.9 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes