Information card for entry 2017153

Structure parameters

• Chemical name: 3-<i>tert</i>-butyl-5-(4-chlorobenzylamino)-1-phenyl-1<i>H</i>-pyrazole
• Formula: C20 H22 Cl N3
• Calculated formula: C20 H22 Cl N3
• SMILES: n1(nc(cc1NCc1ccc(Cl)cc1)C(C)(C)C)c1ccccc1
• Title of publication: Seven 5-benzylamino-3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazoles: unexpected isomorphisms, and hydrogen-bonded supramolecular structures in zero, one and two dimensions
• Authors of publication: Castillo, Juan C.; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o303 - o310
• a: 9.385 ± 0.003 Å
• b: 9.7584 ± 0.0019 Å
• c: 10.6014 ± 0.0017 Å
• α: 112.459 ± 0.013°
• β: 95.721 ± 0.018°
• γ: 99.735 ± 0.019°
• Cell volume: 869.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes