Information card for entry 7054039

Structure parameters

• Formula: C17 H14 N2 O4
• Calculated formula: C17 H14 N2 O4
• SMILES: O=N(=O)c1ccc(cc1)C(=C\c1c(OC)c(OC)ccc1)\C#N
• Title of publication: Stereoselective synthesis of Z-acrylonitrile derivatives: catalytic and acetylcholinesterase inhibition studies
• Authors of publication: Parveen, Mehtab; Malla, Ali Mohammed; Alam, Mahboob; Ahmad, Musheer; Rafiq, Shahnawaz
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 4
• Pages of publication: 1655
• a: 15.634 ± 0.005 Å
• b: 4.72 ± 0.002 Å
• c: 19.585 ± 0.005 Å
• α: 90°
• β: 91.229 ± 0.005°
• γ: 90°
• Cell volume: 1444.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No