Information card for entry 4028731

Structure parameters

• Formula: C38 H62 O4
• Calculated formula: C38 H62 O4
• SMILES: [C@H]12CC[C@]3([C@H](CCCC[C@H]4[C@@]5(CC[C@H]6OC(OC[C@]6([C@H]5CCC4=C)C)(C)C)C)C(=C)CC[C@@H]3[C@@]2(COC(O1)(C)C)C)C
• Title of publication: Ni-Catalyzed Reductive Homocoupling of Unactivated Alkyl Bromides at Room Temperature and Its Synthetic Application
• Authors of publication: Yu Peng; Long Luo; Chang-Song Yan; Jian-Jian Zhang; Ya-Wen Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10960 - 10967
• a: 13.01 ± 0.017 Å
• b: 18.68 ± 0.02 Å
• c: 7.224 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1756 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No