Information card for entry 7215749

Structure parameters

• Formula: C9 H9 N3 O2
• Calculated formula: C9 H9 N3 O2
• SMILES: c1(ccccc1n1cc(CO)nn1)O
• 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: 6.954 ± 0.0003 Å
• b: 7.6099 ± 0.0003 Å
• c: 8.6454 ± 0.0003 Å
• α: 106.098 ± 0.002°
• β: 101.881 ± 0.002°
• γ: 93.586 ± 0.002°
• Cell volume: 426.66 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.603
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No