Information card for entry 4118748

Structure parameters

• Formula: C17 H26 O4
• Calculated formula: C17 H26 O4
• SMILES: CCC[C@@H]1CC2([C@@H]3[C@H]1CCCC3)C(=O)OC(OC2=O)(C)C.CCC[C@H]1CC2([C@H]3[C@@H]1CCCC3)C(=O)OC(OC2=O)(C)C
• Title of publication: Chain-Walking Strategy for Organic Synthesis: Catalytic Cycloisomerization of 1,n-Dienes
• Authors of publication: Takuya Kochi; Taro Hamasaki; Yuka Aoyama; Junichi Kawasaki; Fumitoshi Kakiuchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16544 - 16547
• a: 11.0933 ± 0.001 Å
• b: 11.5651 ± 0.0012 Å
• c: 14.6276 ± 0.0013 Å
• α: 83.478 ± 0.003°
• β: 77.578 ± 0.002°
• γ: 60.886 ± 0.003°
• Cell volume: 1601.1 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1829
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No