Information card for entry 2006966

Structure parameters

• Formula: C13 H18 N2 O2 S
• Calculated formula: C13 H18 N2 O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1N=C(CC1(C)C)C
• Title of publication: By-products from the Preparation of Acetone Tosylhydrazone: 4,5-Dihydro-3,5,5-trimethyl-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazole and 1,2-Bis(<i>p</i>-toluenesulfono)hydrazide
• Authors of publication: Charles R. Ojala; William H. Ojala; William B. Gleason
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 60 - 63
• a: 8.544 ± 0.002 Å
• b: 9.308 ± 0.001 Å
• c: 16.603 ± 0.002 Å
• α: 90°
• β: 98.21 ± 0.01°
• γ: 90°
• Cell volume: 1306.9 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.073
• Goodness-of-fit parameter for significantly intense reflections: 1.62
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No