Information card for entry 2004207

Structure parameters

• Formula: C12 H18 O5
• Calculated formula: C12 H18 O5
• SMILES: OC(=O)CC[C@@H]1CCC[C@@H](C1=O)CCC(=O)O
• Title of publication: <i>cis</i>-2-Oxo-1,3-cyclohexanedipropionic Acid: Structure and Hydrogen-Bonding Pattern of a δ-Keto 1,9-Diacid
• Authors of publication: Lalancette, R. A.; Thompson, H. W.; Coté, M. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2617 - 2619
• a: 4.663 ± 0.001 Å
• b: 13.275 ± 0.002 Å
• c: 20.551 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1272.1 ± 0.4 ų
• Cell temperature: 296 K
• Number of distinct elements: 3
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.053
• Goodness-of-fit parameter for significantly intense reflections: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No