Information card for entry 7156038

Structure parameters

• Chemical name: 3,8-Dimethyl-1-phenyl-1<i>H</i>-benzofuro[3,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridine
• Formula: C20 H15 N3 O
• Calculated formula: C20 H15 N3 O
• SMILES: o1c2cc3c(nn(c3nc2c2cc(ccc12)C)c1ccccc1)C
• 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: 32.653 ± 0.002 Å
• b: 4.8634 ± 0.0004 Å
• c: 21.787 ± 0.0016 Å
• α: 90°
• β: 119.984 ± 0.004°
• γ: 90°
• Cell volume: 2996.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No