Information card for entry 1573726

Structure parameters

• Formula: C16 H13 N3 O3
• Calculated formula: C16 H13 N3 O3
• SMILES: O=c1n(/N=C/c2c(O)c(O)ccc2)c(nc2c1cccc2)C
• 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: 8.029 ± 0.0003 Å
• b: 12.7021 ± 0.0004 Å
• c: 13.0187 ± 0.0004 Å
• α: 90°
• β: 93.446 ± 0.003°
• γ: 90°
• Cell volume: 1325.31 ± 0.08 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 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: 0.0489
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No