Information card for entry 4029195

Structure parameters

• Formula: C14 H20 O2
• Calculated formula: C14 H20 O2
• SMILES: C1CC23CCC4(C(=O)O)C[C@@H]2CC1C[C@@H]3C4.C1CC23CCC4(C(=O)O)C[C@H]2CC1C[C@H]3C4
• Title of publication: Synthesis of Dibarrelane, a Dibicyclo[2.2.2]octane Hydrocarbon.
• Authors of publication: Suzuki, Takahiro; Okuyama, Hiroshi; Takano, Atsuhiro; Suzuki, Shinya; Shimizu, Isao; Kobayashi, Susumu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2803 - 2808
• a: 6.764 ± 0.0011 Å
• b: 10.571 ± 0.0017 Å
• c: 15.916 ± 0.003 Å
• α: 90°
• β: 93.658 ± 0.002°
• γ: 90°
• Cell volume: 1135.7 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0671
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No