Information card for entry 4132196

Structure parameters

• Formula: C31 H25 N O3 S
• Calculated formula: C31 H25 N O3 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)NC1=C(c2c([C@H]1c1ccccc1)cc(OC)cc2)C#Cc1ccccc1
• Title of publication: Chiral Brønsted Acid Catalyzed Enantioselective Dehydrative Nazarov-Type Electrocyclization of Aryl and 2-Thienyl Vinyl Alcohols.
• Authors of publication: Jin, Jianwen; Zhao, Yichao; Gouranourimi, Ali; Ariafard, Alireza; Hong Chan, Philip Wai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 17
• Pages of publication: 5834 - 5841
• a: 9.62577 ± 0.00003 Å
• b: 14.4848 ± 0.00007 Å
• c: 18.2568 ± 0.00007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2545.5 ± 0.018 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0251
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No