Information card for entry 4108342

Structure parameters

• Formula: C28 H37 B Cl2 N7 O3 P S W
• Calculated formula: C28 H37 B Cl2 N7 O3 P S W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=O)[C@H]2[C@H](Sc4ccccc4)[C@@H]([CH]3=1)CC[C@H]2O.ClCCl.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=O)[C@@H]2[C@@H](Sc4ccccc4)[C@H]([CH]3=1)CC[C@@H]2O.ClCCl
• Title of publication: Synthesis of 1-Oxadecalins from Anisole Promoted by Tungsten
• Authors of publication: Edward C. Lis; Rebecca J. Salomon; Michal Sabat; William H. Myers; W. Dean Harman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 12472 - 12476
• a: 12.3422 ± 0.0013 Å
• b: 20.007 ± 0.002 Å
• c: 14.4645 ± 0.0015 Å
• α: 90°
• β: 107.163 ± 0.002°
• γ: 90°
• Cell volume: 3412.7 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 9
• 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: 0.1225
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No