Information card for entry 1505428

Structure parameters

• Formula: C21 H24 O4 S
• Calculated formula: C21 H24 O4 S
• SMILES: S(=O)(=O)(O[C@H]1CO[C@H](/C(=C\c2ccccc2)C1)CCc1ccccc1)C.S(=O)(=O)(O[C@@H]1CO[C@@H](/C(=C\c2ccccc2)C1)CCc1ccccc1)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: 9.738 ± 0.016 Å
• b: 10.632 ± 0.018 Å
• c: 19.29 ± 0.03 Å
• α: 90°
• β: 103.06 ± 0.03°
• γ: 90°
• Cell volume: 1946 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No