Information card for entry 2236382

Structure parameters

• Chemical name: (2<i>E</i>)-3-[4-(Benzyloxy)phenyl]-1-(pyridin-3-yl)prop-2-en-1-one
• Formula: C21 H17 N O2
• Calculated formula: C21 H17 N O2
• SMILES: O(Cc1ccccc1)c1ccc(cc1)/C=C/C(=O)c1cnccc1
• Title of publication: (2<i>E</i>)-3-[4-(Benzyloxy)phenyl]-1-(pyridin-3-yl)prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Nayak, Prakash S.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2724
• a: 5.9845 ± 0.0006 Å
• b: 38.187 ± 0.004 Å
• c: 8.5412 ± 0.0007 Å
• α: 90°
• β: 123.372 ± 0.005°
• γ: 90°
• Cell volume: 1630.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0786
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes