Information card for entry 7120408

Structure parameters

• Formula: C38 H31 N O4 S
• Calculated formula: C38 H31 N O4 S
• SMILES: S(=O)(=O)(N1[C@@H]2[C@]3(OCc4c(cccc4)C3=C([C@@H]2c2c1cccc2)c1ccc(OC)cc1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2[C@@]3(OCc4c(cccc4)C3=C([C@H]2c2c1cccc2)c1ccc(OC)cc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Cascade reaction of alkynols and 1-(2-aminophenyl)prop-2-ynols to form a fused 5,5,6-tricyclic system: formation of four bonds in a single reaction
• Authors of publication: Mao, Xiao Feng; Zhu, Xiao-Ping; Li, Deng Yuan; Jiang, Liang-Liang; Liu, Pei Nian
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 35.535 ± 0.006 Å
• b: 8.3152 ± 0.0014 Å
• c: 26.015 ± 0.004 Å
• α: 90°
• β: 126.844 ± 0.003°
• γ: 90°
• Cell volume: 6151.6 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No