Information card for entry 7057924

Structure parameters

• Chemical name: ethyl (E)-3-[(4-cholorophenyl)amino]-2-cyanoprop-2-enoate
• Formula: C12 H11 Cl N2 O2
• Calculated formula: C12 H11 Cl 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: 7.0911 ± 0.0003 Å
• b: 12.042 ± 0.003 Å
• c: 15.295 ± 0.003 Å
• α: 80.159 ± 0.003°
• β: 89.087 ± 0.003°
• γ: 74.739 ± 0.003°
• Cell volume: 1240.9 ± 0.4 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: 0.0697
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No