Information card for entry 2242160

Structure parameters

• Chemical name: 3-(2<i>H</i>-Benzotriazol-2-yl)-2-methylpropanamide
• Formula: C10 H12 N4 O
• Calculated formula: C10 H12 N4 O
• SMILES: C(=O)(C(Cn1nc2c(cccc2)n1)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: 5.5961 ± 0.0011 Å
• b: 9.3462 ± 0.0019 Å
• c: 10.472 ± 0.002 Å
• α: 109.83 ± 0.03°
• β: 90.93 ± 0.03°
• γ: 97.14 ± 0.03°
• Cell volume: 510.2 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes