Information card for entry 2207095

Structure parameters

• Chemical name: 1-Benzoyl-6-methyl-3-methylsulfanyl-6,7-dihydro-1H-pyrano[4,3-c]pyrazol-4-one
• Formula: C15 H14 N2 O3 S
• Calculated formula: C15 H14 N2 O3 S
• SMILES: S(c1nn(C(=O)c2ccccc2)c2c1C(=O)OC(C)C2)C
• Title of publication: 1-Benzoyl-6-methyl-3-methylsulfanyl-6,7-dihydro-1<i>H</i>-pyrano[4,3-<i>c</i>]pyrazol-4-one
• Authors of publication: Hao, Jing-Jun; Gao, Feng; Wang, You-Ming; Li, Zheng-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3470 - o3471
• a: 24.083 ± 0.003 Å
• b: 7.393 ± 0.001 Å
• c: 18.82 ± 0.003 Å
• α: 90°
• β: 117.765 ± 0.002°
• γ: 90°
• Cell volume: 2965 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes