Information card for entry 7061978

Structure parameters

• Formula: C13 H7 N3 O
• Calculated formula: C13 H7 N3 O
• SMILES: O=C1c2c(NC=C1C=C(C#N)C#N)cccc2
• Title of publication: Microwave-assisted catalyst-free multicomponent one-pot green synthesis of highly functionalized aminocyanopyridines and (4-hydroxy)quinolines in aqueous medium and its in silico studies
• Authors of publication: Kumar, Loveneesh; Verma, Nishant; Kumar, Neeraj; Sehrawat, Hitesh; Kumar, Rupesh; Chandra, Ramesh
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 43
• Pages of publication: 20580 - 20591
• a: 6.6879 ± 0.0007 Å
• b: 8.0843 ± 0.0009 Å
• c: 9.8873 ± 0.0011 Å
• α: 93.253 ± 0.004°
• β: 106.352 ± 0.004°
• γ: 100.812 ± 0.004°
• Cell volume: 500.43 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1003
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No