Information card for entry 2017156

Structure parameters

• Chemical name: 3-<i>tert</i>-butyl-5-(3,4,5-trimethoxybenzylamino)-1-phenyl-1<i>H</i>-pyrazole
• Formula: C23 H29 N3 O3
• Calculated formula: C23 H29 N3 O3
• SMILES: COc1c(OC)cc(cc1OC)CNc1cc(nn1c1ccccc1)C(C)(C)C
• 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: 10.1533 ± 0.0011 Å
• b: 11.1645 ± 0.001 Å
• c: 20.927 ± 0.002 Å
• α: 84.82 ± 0.008°
• β: 82.988 ± 0.008°
• γ: 63.153 ± 0.007°
• Cell volume: 2099 ± 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: 0.1531
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes