Information card for entry 4024396

Structure parameters

• Formula: C17 H17 N O3
• Calculated formula: C17 H17 N O3
• SMILES: O1[C@H](c2ccc(N(=O)=O)cc2)C[C@H](c2ccccc2)CC1.O1[C@@H](c2ccc(N(=O)=O)cc2)C[C@@H](c2ccccc2)CC1
• Title of publication: Stereoselective One-Pot, Three-Component Synthesis of 4-Aryltetrahydropyran via Prins-Friedel-Crafts Reaction
• Authors of publication: U. C. Reddy; S. Bondalapati; Anil K. Saikia
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2605 - 2608
• a: 15.0086 ± 0.0018 Å
• b: 5.5608 ± 0.0007 Å
• c: 18.443 ± 0.002 Å
• α: 90°
• β: 105.738 ± 0.003°
• γ: 90°
• Cell volume: 1481.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0984
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No