Information card for entry 7215753

Structure parameters

• Formula: C15 H11 N3 O2
• Calculated formula: C15 H11 N3 O2
• SMILES: c1ccccc1c1cn(c2ccccc2C(=O)O)nn1
• Title of publication: Substituent effect on the formation of helical to layered hydrogen bond network in hydroxyl and carboxyl substituted 1-aryl-1H-1,2,3-triazoles.
• Authors of publication: Sankararaman, Sethuraman; V, Ramkumar; Sureshbabu, Beemineni
• Journal of publication: CrystEngComm
• Year of publication: 2014
• a: 5.7364 ± 0.0002 Å
• b: 11.9294 ± 0.0005 Å
• c: 18.466 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1263.66 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0765
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No