Information card for entry 2001172

Structure parameters

• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: CCOC(=O)/C(=C/c1ccc(c(c1)OC)O)C#N
• Title of publication: Structures of ethyl 2-cyano-3-(4-dimethylaminophenyl)propenoate (I) and ethyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)propenoate (II)
• Authors of publication: Shi, J.; Su, G.; He, Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 12
• Pages of publication: 2137 - 2139
• a: 10.644 ± 0.002 Å
• b: 9.355 ± 0.002 Å
• c: 12.643 ± 0.003 Å
• α: 90°
• β: 97.18 ± 0.02°
• γ: 90°
• Cell volume: 1249 ± 0.5 ų
• Cell temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.066
• Goodness-of-fit parameter for significantly intense reflections: 2.08
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No