Information card for entry 7156036

Structure parameters

• Chemical name: 2-(5-Chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-6-yl)phenol
• Formula: C19 H14 Cl N3 O
• Calculated formula: C19 H14 Cl N3 O
• SMILES: Clc1c(nc2n(nc(c2c1)C)c1ccccc1)c1ccccc1O
• Title of publication: A domino reaction of 3-chlorochromones with aminoheterocycles. Synthesis of pyrazolopyridines and benzofuropyridines and their optical and ecto-5'-nucleotidase inhibitory effects.
• Authors of publication: Miliutina, Mariia; Janke, Julia; Hassan, Sidra; Zaib, Sumera; Iqbal, Jamshed; Lecka, Joanna; Sévigny, Jean; Villinger, Alexander; Friedrich, Aleksej; Lochbrunner, Stefan; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 717 - 732
• a: 12.6542 ± 0.0008 Å
• b: 6.7364 ± 0.0004 Å
• c: 18.7735 ± 0.0012 Å
• α: 90°
• β: 103.364 ± 0.003°
• γ: 90°
• Cell volume: 1556.99 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1236
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No