Information card for entry 7055079

Structure parameters

• Chemical name: ethyl (2Z)-3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate
• Formula: C12 H11 Br N2 O2
• Calculated formula: C12 H11 Br N2 O2
• SMILES: Brc1ccc(N/C=C(/C#N)C(=O)OCC)cc1
• Title of publication: An unusual CC⋯CO interaction in (Z)-3-[(4-halogenphenyl)amino]-2-cyanoprop-2-enoates
• Authors of publication: Zhang, Zhenfeng; Ma, Nana; Xuan, Xiaopeng
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 1
• Pages of publication: 85
• a: 7.4955 ± 0.0011 Å
• b: 7.5254 ± 0.0011 Å
• c: 12.0645 ± 0.0017 Å
• α: 80.285 ± 0.002°
• β: 86.767 ± 0.002°
• γ: 67.729 ± 0.002°
• Cell volume: 620.7 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No