Information card for entry 2020993

Structure parameters

• Chemical name: 1-<i>tert</i>-Butyl-5-[(4-chlorobenzyl)amino]-1<i>H</i>-pyrrole-3-carbonitrile
• Formula: C16 H18 Cl N3
• Calculated formula: C16 H18 Cl N3
• SMILES: Clc1ccc(CNc2n(C(C)(C)C)cc(c2)C#N)cc1
• 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: 8.2422 ± 0.001 Å
• b: 9.2361 ± 0.001 Å
• c: 20.623 ± 0.002 Å
• α: 90°
• β: 98.521 ± 0.011°
• γ: 90°
• Cell volume: 1552.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0975
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes