Information card for entry 7120407

Structure parameters

• Formula: C38 H30 Cl N O4 S
• Calculated formula: C38 H30 Cl N O4 S
• SMILES: Clc1ccc2COC(=C(c2c1)C(C#Cc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(cc1)C)c1ccc(OC)cc1
• 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: 10.0712 ± 0.001 Å
• b: 13.1339 ± 0.0013 Å
• c: 13.3013 ± 0.0014 Å
• α: 104.565 ± 0.002°
• β: 104.14 ± 0.002°
• γ: 101.177 ± 0.002°
• Cell volume: 1589 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No