Information card for entry 7057923

Structure parameters

• Chemical name: ethyl (2E)-2-cyano-3-[(4-fluorophenyl)amino]prop-2-enoate
• Formula: C12 H11 F N2 O2
• Calculated formula: C12 H11 F N2 O2
• Title of publication: A scarce CC⋯CN π-hole interaction in (E)-isomers of 3-[(4-halogenphenyl)amino]-2-cyanoprop-2-enoates
• Authors of publication: Zhang, Zhenfeng; Ma, Nana
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 19995
• a: 7.0897 ± 0.0003 Å
• b: 11.9762 ± 0.0006 Å
• c: 14.517 ± 0.0007 Å
• α: 80.459 ± 0.004°
• β: 85.215 ± 0.004°
• γ: 73.346 ± 0.004°
• Cell volume: 1163.72 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No