Information card for entry 7151844

Structure parameters

• Formula: C19 H20 O4 S
• Calculated formula: C19 H20 O4 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1ccc(cc1)C1CC(=CCO1)C
• Title of publication: An efficient synthesis of dihydro- and tetrahydropyrans via oxonium-ene cyclization reaction.
• Authors of publication: Bondalapati, Somasekhar; Reddy, Udagandla C.; Saha, Pipas; Saikia, Anil K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3428 - 3438
• a: 9.8247 ± 0.0005 Å
• b: 11.1954 ± 0.0006 Å
• c: 16.1562 ± 0.0009 Å
• α: 101.883 ± 0.003°
• β: 95.733 ± 0.003°
• γ: 91.65 ± 0.003°
• Cell volume: 1728.04 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No