Information card for entry 2020994

Structure parameters

• Chemical name: 1-<i>tert</i>-Butyl-5-[(2,4-dichlorobenzyl)amino]-1<i>H</i>-pyrrole-3-carbonitrile
• Formula: C16 H17 Cl2 N3
• Calculated formula: C16 H17 Cl2 N3
• SMILES: Clc1cc(Cl)c(cc1)CNc1n(cc(c1)C#N)C(C)(C)C
• Title of publication: A series of (<i>E</i>)-5-(arylideneamino)-1-<i>tert</i>-butyl-1<i>H</i>-pyrrole-3-carbonitriles and their reduction products to secondary amines: syntheses and X-ray structural studies
• Authors of publication: Macías, Mario A.; Castillo, Juan-Carlos; Portilla, Jaime
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 82 - 93
• a: 8.97 ± 0.0012 Å
• b: 9.3244 ± 0.0012 Å
• c: 10.4645 ± 0.0014 Å
• α: 105.057 ± 0.012°
• β: 103.589 ± 0.012°
• γ: 95.078 ± 0.011°
• Cell volume: 811 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes