Information card for entry 1555785

Structure parameters

• Formula: C31 H25 N O7 S
• Calculated formula: C31 H25 N O7 S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)c1c(oc2c1cc1OCOc1c2)C(=O)c1ccc(OC)cc1)c1ccc(C)cc1
• 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: 10.0018 ± 0.0006 Å
• b: 11.5034 ± 0.0006 Å
• c: 12.0989 ± 0.0006 Å
• α: 88.001 ± 0.002°
• β: 75.075 ± 0.002°
• γ: 78.255 ± 0.002°
• Cell volume: 1316.69 ± 0.12 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.725
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No