Information card for entry 7241103

Structure parameters

• Formula: C8 H10 N2 O4
• Calculated formula: C8 H10 N2 O4
• SMILES: O=C(N)c1ccncc1.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: 3.726 ± 0.0003 Å
• b: 10.5594 ± 0.0009 Å
• c: 10.9879 ± 0.0009 Å
• α: 84.17 ± 0.006°
• β: 87.921 ± 0.005°
• γ: 85.492 ± 0.006°
• Cell volume: 428.57 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No