Information card for entry 4023611

Structure parameters

• Formula: C23 H24 O4 S
• Calculated formula: C23 H24 O4 S
• SMILES: S(=O)(=O)(CC(=O)[C@H]1[C@@H]2C[C@@H](C=C2)[C@@H]1c1ccc(OC)cc1)c1ccc(cc1)C
• Title of publication: Copper(II)-Bis(oxazoline) Catalyzed Asymmetric Diels-Alder Reaction with α-Arylsulfonyl Enones as Dienophiles
• Authors of publication: Santiago Barroso; Gonzalo Blay; Lina Al-Midfa; M. Carmen Muñoz; José R. Pedro
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6389 - 6392
• a: 12.504 ± 0.0004 Å
• b: 5.695 ± 0.0002 Å
• c: 13.717 ± 0.0004 Å
• α: 90 ± 0.002°
• β: 96.026 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 971.39 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No