Information card for entry 7156037

Structure parameters

• Chemical name: 6-Chloro-7-(2-hydroxy-5-methylphenyl)pyrido[2,3-<i>d</i>]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C16 H16 Cl N3 O4 S
• Calculated formula: C16 H16 Cl N3 O4 S
• SMILES: Clc1c(nc2NC(=O)NC(=O)c2c1)c1cc(ccc1O)C.S(=O)(C)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: 7.2883 ± 0.0002 Å
• b: 7.8141 ± 0.0002 Å
• c: 15.5616 ± 0.0003 Å
• α: 78.263 ± 0.001°
• β: 86.775 ± 0.001°
• γ: 76.922 ± 0.001°
• Cell volume: 845.17 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No