Information card for entry 2242159

Structure parameters

• Chemical name: 3-(1<i>H</i>-Benzotriazol-1-yl)-2-methylpropanamide
• Formula: C10 H12 N4 O
• Calculated formula: C10 H12 N4 O
• SMILES: C(=O)(C(Cn1c2c(cccc2)nn1)C)N
• Title of publication: Synthesis and crystal structures of three new benzotriazolylpropanamides
• Authors of publication: Amenta, Donna S.; Liebing, Phil; Biero, Julia E.; Sherman, Robert J.; Gilje, John W.; Edelmann, Frank T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 880 - 885
• a: 7.3885 ± 0.0009 Å
• b: 8.072 ± 0.001 Å
• c: 9.2976 ± 0.0013 Å
• α: 69.039 ± 0.012°
• β: 89.498 ± 0.01°
• γ: 75.915 ± 0.01°
• Cell volume: 500.37 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes