Information card for entry 4023490

Structure parameters

• Formula: C13 H14 N2 O2 S
• Calculated formula: C13 H14 N2 O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)C\C=C\n1cccn1
• 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: 8.3873 ± 0.0011 Å
• b: 5.5964 ± 0.0004 Å
• c: 14.1809 ± 0.0017 Å
• α: 90°
• β: 100.65 ± 0.004°
• γ: 90°
• Cell volume: 654.17 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No