Information card for entry 4108341

Structure parameters

• Formula: C18 H20 N2 O2 S
• Calculated formula: C18 H20 N2 O2 S
• SMILES: S([C@@H]1[C@H]2[C@@H](n3nccc3)CC(=O)[C@@H]1[C@H](O)CC2)c1ccccc1.S([C@H]1[C@@H]2[C@H](n3nccc3)CC(=O)[C@H]1[C@@H](O)CC2)c1ccccc1
• 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: 9.675 ± 0.0019 Å
• b: 9.456 ± 0.0019 Å
• c: 34.564 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3162.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2683
• Weighted residual factors for all reflections included in the refinement: 0.3006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No