Information card for entry 1505427

Structure parameters

• Formula: C19 H21 Br O5 S
• Calculated formula: C19 H21 Br O5 S
• SMILES: Brc1ccc(/C=C2\C[C@H](OS(=O)(=O)C)CO[C@@H]2c2ccccc2)cc1.O.Brc1ccc(/C=C2\C[C@@H](OS(=O)(=O)C)CO[C@H]2c2ccccc2)cc1.O
• 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: 5.7054 ± 0.0017 Å
• b: 10.466 ± 0.003 Å
• c: 17.168 ± 0.005 Å
• α: 80.479 ± 0.005°
• β: 83.302 ± 0.005°
• γ: 79.666 ± 0.006°
• Cell volume: 990.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1395
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No