Information card for entry 7152771

Structure parameters

• Formula: C14 H24 O2
• Calculated formula: C14 H24 O2
• SMILES: O1[C@](O)([C@@H]2CCCC[C@H]2C21CCCCC2)C.O1[C@@](O)([C@H]2CCCC[C@@H]2C21CCCCC2)C
• Title of publication: Aliphatic C-H activation with aluminium trichloride-acetyl chloride: expanding the scope of the Baddeley reaction for the functionalisation of saturated hydrocarbons.
• Authors of publication: Lyall, Catherine L.; Uosis-Martin, Mario; Lowe, John P.; Mahon, Mary F.; Pantoş, G Dan; Lewis, Simon E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1468 - 1475
• a: 10.264 ± 0.0002 Å
• b: 10.754 ± 0.0002 Å
• c: 13.366 ± 0.0003 Å
• α: 67.311 ± 0.001°
• β: 70.995 ± 0.001°
• γ: 82.495 ± 0.001°
• Cell volume: 1286.94 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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 all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No