Information card for entry 2015752

Structure parameters

• Chemical name: 3-tert-butyl-5-[(4-methoxybenzyl)amino]-1-phenyl-1H-pyrazole
• Formula: C21 H25 N3 O
• Calculated formula: C21 H25 N3 O
• SMILES: n1(c2ccccc2)nc(C(C)(C)C)cc1NCc1ccc(OC)cc1
• Title of publication: Hydrogen-bonded chains in 3-<i>tert</i>-butyl-5-[(4-methoxybenzyl)amino]-1-phenyl-1<i>H</i>-pyrazole and tetramolecular hydrogen-bonded aggregates in 5-[(benzotriazol-1-ylmethyl)(4-methoxybenzyl)amino]-3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazole
• Authors of publication: Abonía, Rodrigo; Rengifo, Emerson; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o29 - o32
• a: 10.9665 ± 0.0014 Å
• b: 10.9665 ± 0.0014 Å
• c: 30.796 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3703.7 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes