Information card for entry 2202057

Structure parameters

• Chemical name: 3-tert-butyl-5-[(4-methoxybenzylidene)amino]-1-phenylpyrazole
• Formula: C21 H23 N3 O
• Calculated formula: C21 H23 N3 O
• SMILES: n1n(c2ccccc2)c(/N=C/c2ccc(OC)cc2)cc1C(C)(C)C
• Title of publication: 3-<i>tert</i>-Butyl-5-[(4-methoxybenzylidene)amino]-1-phenylpyrazole
• Authors of publication: Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Rengifo, Emerson; Abonia, Rodrigo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o250 - o252
• a: 10.0744 ± 0.0003 Å
• b: 6.2583 ± 0.0002 Å
• c: 28.9244 ± 0.0009 Å
• α: 90°
• β: 101.041 ± 0.0013°
• γ: 90°
• Cell volume: 1789.89 ± 0.1 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes