Information card for entry 7241100

Structure parameters

• Formula: C8 H11 N5 O3
• Calculated formula: C8 H11 N5 O3
• SMILES: O=C1N(C)C(=O)c2[nH]cnc2N1C.O=CN
• 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: 8.297 ± 0.0004 Å
• b: 8.4259 ± 0.0004 Å
• c: 8.6973 ± 0.0004 Å
• α: 73.191 ± 0.003°
• β: 62.99 ± 0.003°
• γ: 63.742 ± 0.003°
• Cell volume: 482.84 ± 0.04 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: 0.1433
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No