Information card for entry 4023489

Structure parameters

• Formula: C10 H12 N2 O2 S
• Calculated formula: C10 H12 N2 O2 S
• SMILES: S(=O)(=O)(N1N=CCC1)c1ccc(C)cc1
• Title of publication: Silver(I)-Catalyzed Facile Synthesis of Pyrazoles From Propargyl N-Sulfonylhydrazones
• Authors of publication: Young Tak Lee; Young Keun Chung
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4698 - 4701
• a: 7.5334 ± 0.0003 Å
• b: 18.0992 ± 0.001 Å
• c: 8.462 ± 0.0004 Å
• α: 90°
• β: 112.576 ± 0.002°
• γ: 90°
• Cell volume: 1065.37 ± 0.09 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: 0.0509
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No