Information card for entry 2017878

Structure parameters

• Chemical name: 1-(2-Aminophenyl)-3-(4-pyridyl)prop-2-en-1-one
• Formula: C14 H12 N2 O
• Calculated formula: C14 H12 N2 O
• SMILES: C(=O)(/C=C/c1ccncc1)c1c(cccc1)N
• Title of publication: 1-(2-Aminophenyl)-3-(4-pyridyl)prop-2-en-1-one: a three-dimensional framework structure built from N—H···N, C—H···O and C—H···π(arene) hydrogen bonds
• Authors of publication: Cuenú, Fernando; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o589 - o592
• a: 27.922 ± 0.006 Å
• b: 6.4261 ± 0.0008 Å
• c: 14.668 ± 0.003 Å
• α: 90°
• β: 118.849 ± 0.018°
• γ: 90°
• Cell volume: 2305.2 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes