Information card for entry 7060449

Structure parameters

• Formula: C14 Cl N2 O3
• Calculated formula: C14 Cl N2 O3
• SMILES: Clc1cc(C2NC(=O)NC(=C2C(=O)OCC)C)ccc1
• Title of publication: Aiding the versatility of simple ammonium ionic liquids by the synthesis of bioactive 1,2,3,4-tetrahydropyrimidine, 2-aminothiazole and quinazolinone derivatives
• Authors of publication: Kakati, Praachi; Singh, Preeti; Yadav, Priyanka; Awasthi, Satish Kumar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 6724 - 6738
• a: 12.4372 ± 0.0005 Å
• b: 7.2932 ± 0.0002 Å
• c: 16.2417 ± 0.0006 Å
• α: 90°
• β: 108.876 ± 0.004°
• γ: 90°
• Cell volume: 1394.01 ± 0.09 ų
• Cell temperature: 298.8 ± 0.6 K
• Ambient diffraction temperature: 298.8 ± 0.6 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: 0.2272
• Residual factor for significantly intense reflections: 0.1831
• Weighted residual factors for significantly intense reflections: 0.4501
• Weighted residual factors for all reflections included in the refinement: 0.4857
• Goodness-of-fit parameter for all reflections included in the refinement: 2.6068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No