Information card for entry 4113521

Structure parameters

• Formula: C16 H30 O2
• Calculated formula: C16 H30 O2
• SMILES: O[C@@H](CCCCC)CC#CC[C@H](O)CCCCC
• Title of publication: Remarkable 1,6-Acyclic Diastereoselection in the Coupling of a Novel Butadienyl Di-indium Compound with Aldehydes
• Authors of publication: Weishi Miao; Wenshuo Lu; Tak Hang Chan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 2412 - 2413
• a: 5.2036 ± 0.0001 Å
• b: 8.4948 ± 0.0001 Å
• c: 36.9415 ± 0.0004 Å
• α: 90°
• β: 90.042 ± 0.001°
• γ: 90°
• Cell volume: 1632.94 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0713
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No