Information card for entry 7241426

Structure parameters

• Formula: C13 H13 N3 O4
• Calculated formula: C13 H13 N3 O4
• SMILES: Oc1c(ccc(O)c1)/C=N/NC(=O)c1ccncc1.O
• Title of publication: Effective methods for the synthesis of hydrazones, quinazolines, and Schiff bases: reaction monitoring using a chemometric approach
• Authors of publication: Pisk, Jana; Đilović, Ivica; Hrenar, Tomica; Cvijanović, Danijela; Pavlović, Gordana; Vrdoljak, Višnja
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 63
• Pages of publication: 38566 - 38577
• a: 8.3319 ± 0.0003 Å
• b: 12.7546 ± 0.0006 Å
• c: 12.3732 ± 0.0007 Å
• α: 90°
• β: 99.089 ± 0.004°
• γ: 90°
• Cell volume: 1298.39 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0813
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No