Information card for entry 7117235

Structure parameters

• Formula: C32 H24 N2 O S
• Calculated formula: C32 H24 N2 O S
• SMILES: c1cc2ccccc2c([C@H](c2ccccc2)[C@](C#N)(C(=O)c2ccccc2)CSc2ccccc2)n1.c1cc2ccccc2c([C@@H](c2ccccc2)[C@@](C#N)(C(=O)c2ccccc2)CSc2ccccc2)n1
• Title of publication: Stereoselective synthesis of organosulfur compounds incorporating N-aromatic heterocyclic motifs and quaternary carbon centers via a sulfa-Michael triggered tandem reaction
• Authors of publication: Tianyou Qin; Lu Cheng; Sean Xiao-An Zhang; Weiwei Liao
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 9714
• a: 9.4724 ± 0.0019 Å
• b: 12.292 ± 0.003 Å
• c: 12.563 ± 0.003 Å
• α: 104 ± 0.03°
• β: 109.97 ± 0.03°
• γ: 102.72 ± 0.03°
• Cell volume: 1258.3 ± 0.7 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: 0.0856
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No