Information card for entry 2017360

Structure parameters

• Chemical name: 3-[(<i>E</i>)-(3-<i>tert</i>-Butyl-1-phenyl-1<i>H</i>-pyrazol-5- yl)iminomethyl]quinolin-2(1<i>H</i>)-one
• Formula: C23 H22 N4 O
• Calculated formula: C23 H22 N4 O
• SMILES: n1(nc(cc1/N=C/c1c(=O)[nH]c2c(c1)cccc2)C(C)(C)C)c1ccccc1
• Title of publication: 3-[(<i>E</i>)-(3-<i>tert</i>-Butyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)iminomethyl]quinolin-2(1<i>H</i>)-one: chains built by π-stacking of hydrogen-bonded <i>R</i>~2~^2^(8) dimers
• Authors of publication: Castillo, Juan C.; Abonía, Rodrigo; Hursthouse, Michael B.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o495 - o497
• a: 6.3601 ± 0.0002 Å
• b: 11.275 ± 0.0005 Å
• c: 13.8028 ± 0.0005 Å
• α: 105.972 ± 0.002°
• β: 91.253 ± 0.003°
• γ: 98.539 ± 0.002°
• Cell volume: 938.99 ± 0.06 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: 0.0899
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes