Information card for entry 2017594

Structure parameters

• Chemical name: 6-(4-bromophenyl)-3-methyl-1-phenyl-4,5-dihydro-1<i>H</i>- pyrazolo[3,4-<i>b</i>]pyridine
• Formula: C19 H16 Br N3
• Calculated formula: C19 H16 Br N3
• SMILES: n1(nc(c2CCC(=Nc12)c1ccc(Br)cc1)C)c1ccccc1
• Title of publication: A hydrogen-bonded dimer in 6-(4-bromophenyl)-3-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine and a chain of rings built from N—H···N and C—H···π(pyridine) hydrogen bonds in 3-(4-nitrophenyl)-4-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine
• Authors of publication: Quiroga, Jairo; Trilleras, Jorge; Hursthouse, Michael B.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o163 - o167
• a: 7.5165 ± 0.0001 Å
• b: 11.6572 ± 0.0003 Å
• c: 17.6917 ± 0.0005 Å
• α: 90°
• β: 92.701 ± 0.002°
• γ: 90°
• Cell volume: 1548.45 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0385
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes