Information card for entry 7206248

Structure parameters

• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• SMILES: c1(ccc(cc1)OC)NC=C(C(=O)OCC)C#N
• Title of publication: N⋯π and O⋯π interactions rather than “directed” hydrogen bonding in the crystal packing of ethyl (Z)-2-cyano-3-[(4-alkoxyphenyl)amino]prop-2-enoates
• Authors of publication: Zhang, Zhenfeng; Wu, Yanbo; Zhang, Guisheng
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 4496
• a: 4.4026 ± 0.0014 Å
• b: 10.667 ± 0.003 Å
• c: 13.823 ± 0.004 Å
• α: 76.294 ± 0.004°
• β: 86.681 ± 0.004°
• γ: 89.165 ± 0.004°
• Cell volume: 629.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No