Information card for entry 2012775

Structure parameters

• Chemical name: 5-[N-(Benzotriazol-1-ylmethyl)amino]-3-tert-butyl-1-phenylpyrazole
• Formula: C20 H22 N6
• Calculated formula: C20 H22 N6
• SMILES: n1(nnc2c1cccc2)CNc1n(nc(c1)C(C)(C)C)c1ccccc1
• Title of publication: 5-[<i>N</i>-(1<i>H</i>-Benzotriazol-1-ylmethyl)amino]-3-<i>tert</i>-butyl-1-phenylpyrazole: sheets built from N—H···N, C—H···N and C—H···π(pyrazole) interactions
• Authors of publication: Glidewell, Christopher; Low, John N.; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Rengifo, Emerson; Abonia, Rodrigo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o314 - o317
• a: 7.238 ± 0.0005 Å
• b: 11.9743 ± 0.0009 Å
• c: 21.2062 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1837.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No