Information card for entry 2218355

Structure parameters

• Chemical name: (4-Cyanophenyl)methylene diacetate
• Formula: C12 H11 N O4
• Calculated formula: C12 H11 N O4
• SMILES: C(c1ccc(cc1)C#N)(OC(=O)C)OC(=O)C
• Title of publication: (4-Cyanophenyl)methylene diacetate
• Authors of publication: Xiao, Jie; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o986
• a: 8.1389 ± 0.0015 Å
• b: 20.919 ± 0.003 Å
• c: 7.7748 ± 0.001 Å
• α: 90°
• β: 115.531 ± 0.007°
• γ: 90°
• Cell volume: 1194.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0775
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes