Information card for entry 2022653

Structure parameters

• Chemical name: <i>N</i>-(2-Hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide
• Formula: C16 H17 N O4
• Calculated formula: C16 H17 N O4
• SMILES: O(c1c(C(=O)Nc2c(O)ccc(c2)C)cccc1OC)C
• Title of publication: Design, synthesis and spectroscopic and structural characterization of novel <i>N</i>-(2-hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide: DFT, Hirshfeld surface analysis, antimicrobial activity, molecular docking and toxicology
• Authors of publication: Çakmak, Şükriye; Aycan, Tuğba; Öztürk, Filiz; Veyisoğlu, Aysel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 9
• a: 6.7134 ± 0.0005 Å
• b: 15.9685 ± 0.0011 Å
• c: 13.3879 ± 0.0008 Å
• α: 90°
• β: 93.999 ± 0.002°
• γ: 90°
• Cell volume: 1431.73 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes