Information card for entry 4512058

Structure parameters

• Formula: C35 H54 O2
• Calculated formula: C35 H54 O2
• SMILES: O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C)C1)C)Cc1ccc(OC)cc1
• Title of publication: Selective Catalytic Synthesis of Unsymmetrical Ethers from the Dehydrative Etherification of Two Different Alcohols
• Authors of publication: Kim, Junghwa; Lee, Dong-Hwan; Kalutharage, Nishantha; Yi, Chae S.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 3881
• a: 12.0622 ± 0.0003 Å
• b: 9.18339 ± 0.00018 Å
• c: 13.6306 ± 0.0003 Å
• α: 90°
• β: 94.3 ± 0.002°
• γ: 90°
• Cell volume: 1505.64 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No