Information card for entry 7241098

Structure parameters

• Formula: C8 H10 N2 O4
• Calculated formula: C8 H10 N2 O4
• SMILES: O=C(N)c1ncccc1.OC(=O)CO
• Title of publication: Recurrent motifs in pharmaceutical cocrystals involving Glycolic acid: X-ray characterization, Hirshfeld surface analysis and DFT calculations
• Authors of publication: Alvarez-Lorenzo, Carmen; Castineiras, Alfonso; Frontera, Antonio; Garcia-Santos, Isabel; González-Pérez, Josefa Maria; Niclos-Gutierrez, Juan; Rodríguez-González, Iria; Vilchez, Esther; Zaręba, Jan Kazimierz
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 9.6305 ± 0.0015 Å
• b: 4.8508 ± 0.0009 Å
• c: 19.676 ± 0.003 Å
• α: 90°
• β: 101.762 ± 0.008°
• γ: 90°
• Cell volume: 899.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0775
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No