Information card for entry 4511616

Structure parameters

• Formula: C10 H13 N3 O4
• Calculated formula: C10 H13 N3 O4
• SMILES: c1cc(ccn1)C(=O)N.C(=O)(CCC(=O)N)O
• Title of publication: Comprehending the Formation of Eutectics and Cocrystals in Terms of Design and Their Structural Interrelationships
• Authors of publication: Cherukuvada, Suryanarayan; Guru Row, Tayur N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 4187
• a: 5.7188 ± 0.0004 Å
• b: 10.1645 ± 0.0007 Å
• c: 20.4591 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1189.26 ± 0.13 ų
• Cell temperature: 298.01 ± 0.1 K
• Ambient diffraction temperature: 298.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0905
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No