Information card for entry 7060167

Structure parameters

• Formula: C20 H17 N O3
• Calculated formula: C20 H17 N O3
• SMILES: [O-]c1c(c2c(cc1)cccc2)/C=[NH+]/C(C(=O)O)Cc1ccccc1
• Title of publication: Preferential intermolecular interactions in a racemic mixture of amino acid Schiff base, conformational structures in solid state, and DFT studies
• Authors of publication: Lara-Cerón, Jesús A.; Jiménez-Pérez, Víctor M.; Molina-Paredes, Areli A.; Sánchez, Mario; Dias, H. V. Rasika; Ramírez-Montes, Pedro I.; Muñoz-Flores, Blanca M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1727 - 1733
• a: 16.8562 ± 0.0008 Å
• b: 18.0364 ± 0.0008 Å
• c: 11.8855 ± 0.0005 Å
• α: 90°
• β: 111.028 ± 0.002°
• γ: 90°
• Cell volume: 3372.9 ± 0.3 ų
• Cell temperature: 298.41 K
• Ambient diffraction temperature: 298.41 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No