Information card for entry 1540500

Structure parameters

• Formula: C15 H14 N2 O3 S
• Calculated formula: C15 H14 N2 O3 S
• SMILES: S=C1N(c2ccccc2)C(=O)[C@](N1)(C)c1oc(OC)cc1
• Title of publication: Chiral Brønsted acid-catalyzed enantioselective Friedel‒Crafts reaction of 2-methoxyfuran with aliphatic ketimines generated in situ
• Authors of publication: Kondoh, Azusa; Ota, Yusuke; Komuro, Takazumi; Egawa, Fuyuki; Kanomata, Kyohei; Terada, Masahiro
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1057
• a: 6.182 ± 0.005 Å
• b: 8.842 ± 0.007 Å
• c: 26.31 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1438 ± 2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No