Information card for entry 2020991

Structure parameters

• Chemical name: (<i>E</i>)-1-<i>tert</i>-Butyl-5-[(2,4-dichlorobenzylidene)amino]-1<i>H</i>-pyrrole-3-carbonitrile
• Formula: C16 H15 Cl2 N3
• Calculated formula: C16 H15 Cl2 N3
• SMILES: Clc1ccc(c(c1)Cl)/C=N/c1n(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: 6.5428 ± 0.0007 Å
• b: 7.9586 ± 0.0011 Å
• c: 30.415 ± 0.005 Å
• α: 90°
• β: 92.987 ± 0.013°
• γ: 90°
• Cell volume: 1581.6 ± 0.4 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: 0.0654
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes