Information card for entry 7215752

Structure parameters

• Formula: C9 H7 N3 O3
• Calculated formula: C9 H7 N3 O3
• SMILES: c1cccc(c1n1cc(C(=O)O)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: 14.5117 ± 0.0007 Å
• b: 5.1416 ± 0.0002 Å
• c: 12.3092 ± 0.0006 Å
• α: 90°
• β: 107.607 ± 0.002°
• γ: 90°
• Cell volume: 875.41 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No