Information card for entry 2243343

Structure parameters

• Chemical name: Ethyl 3-(4-chlorophenyl)-1,6-dimethyl-4-methylsulfanyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carboxylate
• Formula: C18 H18 Cl N3 O2 S
• Calculated formula: C18 H18 Cl N3 O2 S
• SMILES: S(c1c2c(nc(C)c1C(=O)OCC)n(nc2c1ccc(Cl)cc1)C)C
• Title of publication: Crystal structure analysis of ethyl 3-(4-chlorophenyl)-1,6-dimethyl-4-methylsulfanyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carboxylate
• Authors of publication: Rao, H. Surya Prakash; Gunasundari, Ramalingam; Muthukumaran, Jayaraman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 443 - 445
• a: 8.9995 ± 0.0005 Å
• b: 16.7778 ± 0.0011 Å
• c: 12.3595 ± 0.0008 Å
• α: 90°
• β: 98.892 ± 0.006°
• γ: 90°
• Cell volume: 1843.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes