Information card for entry 7153839

Structure parameters

• Formula: C33 H26 N2 O2 S
• Calculated formula: C33 H26 N2 O2 S
• SMILES: S(=O)(=O)(N1N=C(/C(=C/c2ccccc2)C1c1c2c(cccc2)ccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Selective synthesis of 4-(sulfonyl)-methyl-1H-pyrazoles and (E)-4,5-dihydro-1H-pyrazoles from N-allenic sulfonylhydrazones.
• Authors of publication: Zhu, Yu; Hong, Jun-Jie; Zhou, Yun-Bin; Xiao, Yu-Wei; Lin, Min; Zhan, Zhuang-Ping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 23
• Pages of publication: 3797 - 3801
• a: 9.8941 ± 0.0017 Å
• b: 19.167 ± 0.003 Å
• c: 14.2 ± 0.002 Å
• α: 90°
• β: 102.8 ± 0.003°
• γ: 90°
• Cell volume: 2626 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No