Information card for entry 1508307

Structure parameters

• Formula: C21 H18 O4 S2
• Calculated formula: C21 H18 O4 S2
• Title of publication: Enantio- and diastereoselective synthesis of substituted tetrahydro-1H-isochromanes through a dynamic kinetic resolution proceeding under dienamine catalysis.
• Authors of publication: Orue, Ane; Reyes, Efraím; Vicario, Jose L.; Carrillo, Luisa; Uria, Uxue
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3740 - 3743
• a: 38.5256 ± 0.0008 Å
• b: 5.8558 ± 0.0001 Å
• c: 17.9538 ± 0.0004 Å
• α: 90°
• β: 113.551 ± 0.003°
• γ: 90°
• Cell volume: 3712.97 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No