Information card for entry 1556211

Structure parameters

• Formula: C24 H24 N2 O5 S
• Calculated formula: C24 H24 N2 O5 S
• SMILES: S1[C@@H](c2ccc(N(=O)=O)cc2)[C@](C(=O)c2ccccc2)([C@H](CC(=O)OC(C)(C)C)C1)C#N
• Title of publication: Asymmetric synthesis of trisubstituted tetrahydrothiophenes bearing a quaternary stereocenter via double Michael reaction involving dynamic kinetic resolution.
• Authors of publication: Meninno, Sara; Croce, Gianluca; Lattanzi, Alessandra
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 3436 - 3439
• a: 10.107 ± 0.0006 Å
• b: 6.8488 ± 0.0005 Å
• c: 16.9251 ± 0.0012 Å
• α: 90°
• β: 90.667 ± 0.006°
• γ: 90°
• Cell volume: 1171.49 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No