Information card for entry 2205739

Structure parameters

• Chemical name: 6,7-dihydro-6-methyl-3-(methylthio)-1-p-tolylpyrano[4,3-c]pyrazol-4(1H)-one
• Formula: C15 H16 N2 O2 S
• Calculated formula: C15 H16 N2 O2 S
• SMILES: S(c1nn(c2CC(OC(=O)c12)C)c1ccc(cc1)C)C
• Title of publication: 6,7-Dihydro-6-methyl-3-(methylsulfanyl)-1-(<i>p</i>-tolyl)pyrano[4,3-<i>c</i>]pyrazol-4(1<i>H</i>)-one
• Authors of publication: Jing-Jun Hao; You-Ming Wang; Zheng-Ming Li; Hai-Bing Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1424 - o1425
• a: 10.662 ± 0.002 Å
• b: 18.315 ± 0.004 Å
• c: 7.6831 ± 0.0015 Å
• α: 90°
• β: 98.377 ± 0.003°
• γ: 90°
• Cell volume: 1484.3 ± 0.5 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: 0.0639
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes