Information card for entry 1516579

Structure parameters

• Formula: C22 H25 N2 O4 S2
• Calculated formula: C22 H25 N2 O4 S2
• SMILES: Cc1ccc(cc1)S(=O)(=O)n1nc(c(c1CC(C)C)S(=O)(=O)c1ccc(cc1)C)C
• Title of publication: Dual Roles of Sulfonyl Hydrazides: A Three-Component Reaction To Construct Fully Substituted Pyrazoles Using TBAI/TBHP.
• Authors of publication: Zhang, Jie; Shao, Ying; Wang, Hongxiang; Luo, Qiang; Chen, Jijun; Xu, Dongmei; Wan, Xiaobing
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 3312 - 3315
• a: 6.6422 ± 0.0006 Å
• b: 8.0514 ± 0.0007 Å
• c: 20.8031 ± 0.0017 Å
• α: 89.74 ± 0.007°
• β: 87.881 ± 0.007°
• γ: 83.068 ± 0.007°
• Cell volume: 1103.64 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No