Information card for entry 2014220

Structure parameters

• Chemical name: 1-(n-hexyl)-3-methyl-4-(1-phenylaminopropylidene)-2-pyrazolin-5-one
• Formula: C19 H27 N3 O
• Calculated formula: C19 H27 N3 O
• SMILES: O=C1N(N=C(C1=C(Nc1ccccc1)CC)C)CCCCCC
• Title of publication: Two enamines derived from 1-<i>n</i>-alkyl-3-methylpyrazol-5-ones
• Authors of publication: Belmar, Julio; Pérez, Fredy R.; Moreno, Yanko; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o705 - o708
• a: 9.0221 ± 0.0014 Å
• b: 9.1427 ± 0.0014 Å
• c: 11.9077 ± 0.0018 Å
• α: 85.111 ± 0.002°
• β: 68.812 ± 0.002°
• γ: 78.911 ± 0.002°
• Cell volume: 898.6 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes