Information card for entry 4103745

Structure parameters

• Formula: C17 H30 O3
• Calculated formula: C17 H30 O3
• SMILES: O1[C@]2([C@@H](CCC1)C1OCCO1)[C@@H](CC[C@H](C2)C)C(C)C
• Title of publication: C-H Bond Functionalization via Hydride Transfer: Lewis Acid Catalyzed Alkylation Reactions by Direct Intramolecular Coupling of sp3 C-H Bonds and Reactive Alkenyl Oxocarbenium Intermediates
• Authors of publication: Kevin M. McQuaid; Dalibor Sames
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 402 - 403
• a: 17.084 ± 0.0009 Å
• b: 9.2508 ± 0.0004 Å
• c: 10.2983 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1627.55 ± 0.14 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No