Information card for entry 7230950

Structure parameters

• Formula: C11 H13 N5 O
• Calculated formula: C11 H13 N5 O
• Title of publication: Synthesis of 3-(5-amino-1H-1,2,4-triazol-3-yl)propanamides and their tautomerism
• Authors of publication: Lim, Felicia Phei Lin; Tan, Lin Yuing; Tiekink, Edward R. T.; Dolzhenko, Anton V.
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 40
• Pages of publication: 22351
• a: 8.5876 ± 0.0001 Å
• b: 9.0979 ± 0.0001 Å
• c: 14.2064 ± 0.0001 Å
• α: 90°
• β: 100.893 ± 0.001°
• γ: 90°
• Cell volume: 1089.94 ± 0.019 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: 0.0328
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No