Information card for entry 2004661

Structure parameters

• Formula: C15 H16 O3
• Calculated formula: C15 H16 O3
• SMILES: OC(=O)[C@]12CCC[C@@H](C2=O)Cc2c(C1)cccc2.OC(=O)[C@@]12CCC[C@H](C2=O)Cc2c(C1)cccc2
• Title of publication: Hydrogen-Bonding Pattern of a β-Keto Acid: (±)-10-oxo-3,4-benzobicyclo[4.3.1]dec-3-ene-1-carboxylic Acid
• Authors of publication: Cote, M. L.; Thompson, H. W.; Lalancette, R. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 684 - 687
• a: 6.629 ± 0.001 Å
• b: 7.908 ± 0.001 Å
• c: 12.985 ± 0.001 Å
• α: 82.556 ± 0.008°
• β: 76.504 ± 0.009°
• γ: 67.621 ± 0.007°
• Cell volume: 611.43 ± 0.13 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: 0.045
• Weighted residual factors for significantly intense reflections: 0.0581
• Goodness-of-fit parameter for significantly intense reflections: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No