Information card for entry 2020992

Structure parameters

• Chemical name: (<i>E</i>)-1-<i>tert</i>-Butyl-5-[(pyridin-4-ylmethylene)amino]-1<i>H</i>-pyrrole-3-carbonitrile
• Formula: C15 H16 N4
• Calculated formula: C15 H16 N4
• SMILES: n1(c(/N=C/c2ccncc2)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: 8.1494 ± 0.0008 Å
• b: 9.0629 ± 0.001 Å
• c: 9.4859 ± 0.0009 Å
• α: 92.465 ± 0.008°
• β: 97.113 ± 0.008°
• γ: 97.136 ± 0.009°
• Cell volume: 688.61 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes