Information card for entry 2236170

Structure parameters

• Chemical name: 2-(2<i>H</i>-benzotriazol-2-yl)acetic acid
• Formula: C8 H7 N3 O2
• Calculated formula: C8 H7 N3 O2
• SMILES: c1cccc2c1nn(CC(=O)O)n2
• Title of publication: A new polymorph of 2-(2<i>H</i>-benzotriazol-2-yl)acetic acid
• Authors of publication: Alieva, Guloy; Ashurov, Jamshid; Mukhamedov, Nasir; Parpiev, Nusrat
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2833
• a: 11.719 ± 0.009 Å
• b: 8.308 ± 0.003 Å
• c: 17.246 ± 0.005 Å
• α: 90°
• β: 96.703 ± 0.005°
• γ: 90°
• Cell volume: 1667.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes