Information card for entry 4032483

Structure parameters

• Chemical name: 4-methyl-7-(4-hydroxyphenyl)-2H-[1,2,4]triazolo[3,2-c] [1,2,4]triazole acetic acid disolvate
• Formula: C14 H17 N5 O5
• Calculated formula: C14 H17 N5 O5
• SMILES: c1(ccc(cc1)c1n[nH]c2nc(C)nn12)O.CC(=O)O.CC(=O)O
• Title of publication: Solid State Separation and Isolation of Tautomers of Fused-Ring Triazolotriazoles.
• Authors of publication: Centore, Roberto; Manfredi, Carla; Capobianco, Amedeo; Volino, Sabato; Ferrara, Maria Vittoria; Carella, Antonio; Fusco, Sandra; Peluso, Andrea
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 11.593 ± 0.004 Å
• b: 18.283 ± 0.006 Å
• c: 7.6 ± 0.003 Å
• α: 90°
• β: 97.58 ± 0.02°
• γ: 90°
• Cell volume: 1596.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1983
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No