Information card for entry 2014228

Structure parameters

• Chemical name: rac-3-(5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)-2-phenyl-thiazolidin-4-one
• Formula: C19 H18 N4 O S
• Calculated formula: C19 H18 N4 O S
• SMILES: n1(c2ccccc2)nc(C)c(N2C(SCC2=O)c2ccccc2)c1N
• Title of publication: <i>rac</i>-3-(5-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-2-phenylthiazolidin-4-one: sheets built from N—H···N and C—H···π(arene) hydrogen bonds
• Authors of publication: Low, John N.; Cobo, Justo; Insuasty, Braulio; Orozco, Fabián; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o486 - o488
• a: 10.7937 ± 0.0004 Å
• b: 11.3989 ± 0.0002 Å
• c: 14.2448 ± 0.0005 Å
• α: 79.993 ± 0.002°
• β: 83.349 ± 0.0014°
• γ: 89.852 ± 0.002°
• Cell volume: 1714.07 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes