Information card for entry 2005061

Structure parameters

• Formula: C14 H24 O3
• Calculated formula: C14 H24 O3
• SMILES: O=C1C(CCCCCCCCCC1)CC(=O)O
• Title of publication: (±)-2-Oxocyclododecaneacetic Acid: Structure and Hydrogen-Bonding Pattern of a Large-Ring γ-Keto Acid
• Authors of publication: Thompson, H. W.; Coté, M. L.; Lalancette, R. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1520 - 1523
• a: 5.536 ± 0.002 Å
• b: 7.901 ± 0.002 Å
• c: 16.54 ± 0.003 Å
• α: 83.98 ± 0.01°
• β: 82.55 ± 0.02°
• γ: 76.76 ± 0.02°
• Cell volume: 696.2 ± 0.3 ų
• Cell temperature: 297 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 significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0582
• Goodness-of-fit parameter for significantly intense reflections: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No