Information card for entry 1573728

Structure parameters

• Common name: 2
• Chemical name: 3-{(E)-[(2,4-dihydroxyphenyl)methylidene]amino}-2-methylquinazolin-4(3H)-one
• Formula: C16 H13 N3 O3
• Calculated formula: C16 H13 N3 O3
• SMILES: Oc1c(/C=N/n2c(=O)c3c(nc2C)cccc3)ccc(O)c1
• Title of publication: Structural and thermal properties of 3-substituted quinazolinone Schiff base conjugates
• Authors of publication: Korica, Milenko; Komar, Mario; Molnar, Maja; Nemec, Vinko; Cinčić, Dominik; Balić, Tomislav
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 8
• Pages of publication: 3067 - 3077
• a: 3.9386 ± 0.0001 Å
• b: 29.5669 ± 0.0007 Å
• c: 11.7999 ± 0.0002 Å
• α: 90°
• β: 96.592 ± 0.002°
• γ: 90°
• Cell volume: 1365.04 ± 0.05 ų
• Cell temperature: 294.98 ± 0.11 K
• Ambient diffraction temperature: 294.98 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No