Information card for entry 1551706

Structure parameters

• Formula: C17 H12 N2 O
• Calculated formula: C17 H12 N2 O
• SMILES: o1c2c(nc1/C(=C/c1ccccc1)C#N)cc(cc2)C
• Title of publication: Synthesis and Crystal Structure of a Benzoxazole Derivative: (E)-2-(6-Methylbenzoxazol-2-yl)-3-phenylacrylonitrile
• Authors of publication: BELHOUCHET, Mohamed; YOUSSEF, Chiraz; BEN AMMAR, Hamed; BEN SALEM, Ridha; MHIRI, Tahar
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2012
• Journal volume: 28
• Pages of publication: 3
• a: 11.0508 ± 0.0008 Å
• b: 12.0159 ± 0.001 Å
• c: 10.0074 ± 0.0009 Å
• α: 90°
• β: 94.761 ± 0.005°
• γ: 90°
• Cell volume: 1324.25 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1026
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No