Information card for entry 1573730

Structure parameters

• Formula: C17 H17 N3 O4
• Calculated formula: C17 H17 N3 O4
• SMILES: Oc1c(O)c(/C=N/n2c(nc3c(c2=O)cccc3)C)ccc1.OC
• 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: 8.7501 ± 0.001 Å
• b: 8.951 ± 0.0007 Å
• c: 21.2255 ± 0.0013 Å
• α: 90°
• β: 97.446 ± 0.008°
• γ: 90°
• Cell volume: 1648.4 ± 0.3 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: 0.0959
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No