Information card for entry 2239091

Structure parameters

• Chemical name: 2-{[5-(Pyridin-4-yl)-4-<i>p</i>-tolyl-4<i>H</i>-1,2,4-triazol-3-yl]methyl}acrylic acid hemihydrate
• Formula: C18 H17 N4 O2.5
• Calculated formula: C18 H17 N4 O2.5
• SMILES: Cc1ccc(cc1)n1c(nnc1c1ccncc1)CC(=C)C(=O)O.O
• Title of publication: 2-{[5-(Pyridin-4-yl)-4-<i>p</i>-tolyl-4<i>H</i>-1,2,4-triazol-3-yl]methyl}acrylic acid hemihydrate
• Authors of publication: Paprocka, Renata; Modzelewska-Banachiewicz, Bożena; Gzella, Andrzej K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o95 - o96
• a: 10.0344 ± 0.0001 Å
• b: 16.1485 ± 0.0002 Å
• c: 20.165 ± 0.0003 Å
• α: 90°
• β: 98.699 ± 0.001°
• γ: 90°
• Cell volume: 3229.96 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes