Information card for entry 1505426

Structure parameters

• Formula: C19 H20 O4 S
• Calculated formula: C19 H20 O4 S
• SMILES: S(=O)(=O)(O[C@@H]1CO[C@@H](C(=C\c2ccccc2)/C1)c1ccccc1)C.S(=O)(=O)(O[C@H]1CO[C@H](C(=C\c2ccccc2)/C1)c1ccccc1)C
• Title of publication: Brønsted acid-mediated stereoselective cascade construction of functionalized tetrahydropyrans from 2-(arylmethylene)cyclopropylcarbinols and aldehydes.
• Authors of publication: Tian, Guo-Qiang; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 2405 - 2408
• a: 5.4291 ± 0.001 Å
• b: 30.429 ± 0.006 Å
• c: 10.873 ± 0.002 Å
• α: 90°
• β: 99.416 ± 0.003°
• γ: 90°
• Cell volume: 1772 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1014
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No