Information card for entry 1556212

Structure parameters

• Formula: C28 H33 N O3 S
• Calculated formula: C28 H33 N O3 S
• SMILES: c1(ccc(cc1)C(C)(C)C)[C@@H]1[C@](C(=O)c2ccccc2)(C#N)[C@H](CC(=O)OC(C)(C)C)CS1.c1(ccc(cc1)C(C)(C)C)[C@H]1[C@@](C(=O)c2ccccc2)(C#N)[C@@H](CC(=O)OC(C)(C)C)CS1
• 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: 11.835 ± 0.005 Å
• b: 11.975 ± 0.005 Å
• c: 12.118 ± 0.005 Å
• α: 61.205 ± 0.005°
• β: 84.631 ± 0.005°
• γ: 63.739 ± 0.005°
• Cell volume: 1334 ± 1 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: 0.2377
• Residual factor for significantly intense reflections: 0.1269
• Weighted residual factors for significantly intense reflections: 0.2229
• Weighted residual factors for all reflections included in the refinement: 0.2724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No