Information card for entry 4108340

Structure parameters

• Formula: C11 H12 N2 O
• Calculated formula: C11 H12 N2 O
• SMILES: O1[C@@H](CC[C@H]2C=C[C@H](C[C@@H]12)C#N)C#N.O1[C@H](CC[C@@H]2C=C[C@@H](C[C@H]12)C#N)C#N
• 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: 15.699 ± 0.001 Å
• b: 11.016 ± 0.001 Å
• c: 12.468 ± 0.001 Å
• α: 90°
• β: 111.412 ± 0.001°
• γ: 90°
• Cell volume: 2007.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No