Information card for entry 4032059

Structure parameters

• Formula: C23 H18 N2 O3 S
• Calculated formula: C23 H18 N2 O3 S
• SMILES: S(=O)(=O)(n1nc(c2ccccc2)c2COc3ccccc3c12)c1ccc(cc1)C
• Title of publication: 1,3-Dipolar Cycloaddition of Alkyne-Tethered N-Tosylhydrazones: Synthesis of Fused Polycyclic Pyrazoles.
• Authors of publication: Zheng, Yang; Zhang, Xiaolu; Yao, Ruwei; Wen, Yuecheng; Huang, Jingjing; Xu, Xinfang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11072
• a: 7.5026 ± 0.0005 Å
• b: 20.3104 ± 0.0014 Å
• c: 12.4356 ± 0.0008 Å
• α: 90°
• β: 94.704 ± 0.002°
• γ: 90°
• Cell volume: 1888.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No