Information card for entry 7223424

Structure parameters

• Chemical name: methyl 3-((1H-1,2,4-triazol-3-yl)amino)acrylate (44)
• Formula: C6 H7 N3 O2 S
• Calculated formula: C6 H7 N3 O2 S
• SMILES: S(c1n[nH]cn1)/C=C\C(=O)OC
• Title of publication: One step synthesis of highly functionalized thiazolo[3,2- b][1,2,4]triazole, triazolo[1,5-a]pyrimidine and triazolo[3,4- b][1,3,4]thiadiazine†
• Authors of publication: Shah, Tariq A.; Ahmad, Zubair; Mir, Niyaz A.; Muneer, Mohammad; Ahmad, Musheer; Rath, Nigam P.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 5.4918 ± 0.0004 Å
• b: 16.008 ± 0.0011 Å
• c: 9.4419 ± 0.0007 Å
• α: 90°
• β: 103.129 ± 0.004°
• γ: 90°
• Cell volume: 808.37 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No