Information card for entry 1548190

Structure parameters

• Chemical name: (2aS,4S,5'R,6aS,6bS,8aS,8bR,9S,10R,11aS,12aS,12bR)-5',6a,8a,9-tetramethyl-4-(4-p
• Formula: C37 H54 O3
• Calculated formula: C37 H54 O3
• SMILES: O1[C@@]2(O[C@@H]3[C@@H]([C@@]4([C@H]([C@H]5[C@H](CC4=O)[C@@]4([C@@H](CC5)C[C@H](CC4)CCCCc4ccccc4)C)C3)C)[C@@H]2C)CC[C@H](C1)C
• Title of publication: Practical carbon?carbon bond formation from olefins through nickel-catalyzed reductive olefin hydrocarbonation
• Authors of publication: Xi Lu; Bin Xiao; Zhenqi Zhang; Tianjun Gong; Wei Su; Jun Yi; Yao Fu; Lei Liu
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 11129
• a: 6.8269 ± 0.0004 Å
• b: 11.8121 ± 0.0007 Å
• c: 39.687 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3200.4 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No