Information card for entry 1555784

Structure parameters

• Formula: C31 H27 N O6 S
• Calculated formula: C31 H27 N O6 S
• SMILES: S(=O)(=O)(N(c1c2c(oc1Cc1ccc(OC)cc1)cc1OCOc1c2)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: AlCl₃-Catalyzed Annulations of Ynamides Involving a Torquoselective Process for the Simultaneous Control of Central and Axial Chirality.
• Authors of publication: Yang, Yanyan; Liu, Hongxu; Peng, Cheng; Wu, Jie; Zhang, Jingyi; Qiao, Yan; Wang, Xiao-Na; Chang, Junbiao
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 5022 - 5025
• a: 10.8777 ± 0.0003 Å
• b: 11.0084 ± 0.0003 Å
• c: 13.1029 ± 0.0004 Å
• α: 112.434 ± 0.001°
• β: 105.665 ± 0.001°
• γ: 98.631 ± 0.001°
• Cell volume: 1338.75 ± 0.07 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No