Information card for entry 1550312

Structure parameters

• Chemical name: 3,4,6-Trimethyl-1-phenyl-5-(thiophen-3-yl)-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine
• Formula: C19 H17 N3 S
• Calculated formula: C19 H17 N3 S
• SMILES: s1cc(c2c(c3c(nc2C)n(nc3C)c2ccccc2)C)cc1
• Title of publication: 3,4,6-Trimethyl-1-phenyl-5-(thiophen-3-yl)-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine
• Authors of publication: Loubidi, Mohamed; Jouha, Jabrane; Tber, Zahira; El Hafi, Mohamed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: x181593
• a: 7.6672 ± 0.0003 Å
• b: 9.9098 ± 0.0004 Å
• c: 11.4101 ± 0.0004 Å
• α: 82.548 ± 0.001°
• β: 78.176 ± 0.002°
• γ: 76.607 ± 0.002°
• Cell volume: 822.39 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes