Information card for entry 7133934

Structure parameters

• Formula: C13 H11 N3 O2
• Calculated formula: C13 H11 N3 O2
• Title of publication: Autocatalytic and DMSO-promoted regioselective synthesis of pyrimidine-fused quinolines from anilines and barbituric acids.
• Authors of publication: Yadav, Pushpendra; Chatterjee, Deblina; Bhowmick, Suman; Tiwari, Khushboo; Awasthi, Annapurna; Tiwari, Dharmendra Kumar
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 87
• Pages of publication: 12746 - 12749
• a: 8.252 ± 0.002 Å
• b: 10.694 ± 0.003 Å
• c: 12.745 ± 0.003 Å
• α: 81.615 ± 0.013°
• β: 82.031 ± 0.012°
• γ: 80.082 ± 0.014°
• Cell volume: 1088.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1704
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.2378
• Weighted residual factors for all reflections included in the refinement: 0.2694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No