Information card for entry 4038953

Structure parameters

• Chemical name: ?14:50 23.03.2015
• Formula: C22 H18 N2 O2 S
• Calculated formula: C22 H18 N2 O2 S
• SMILES: c1ccccc1C1=C(C(c2ccccc2)(c2ccccc2)N=N1)S(=O)(=O)C
• Title of publication: Synthesis of 3H-Pyrazoles by Reaction of Methyl and p-Tolyl Phenylethynyl Sulfones with Diphenyldiazomethane and Their Thermal and Acid-Catalyzed Transformations
• Authors of publication: Vasin, V.A.; Masterova, Yu.Yu.; Bezrukova, E.V.; Razin, V.V.; Somov, N.V.
• Journal of publication: Russian Journal of Organic Chemistry
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 6
• Pages of publication: 874 - 883
• a: 9.8194 ± 0.0004 Å
• b: 20.4689 ± 0.0007 Å
• c: 9.6034 ± 0.0003 Å
• α: 90°
• β: 96.044 ± 0.003°
• γ: 90°
• Cell volume: 1919.48 ± 0.12 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: 0.0665
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No