Information card for entry 2001248

Structure parameters

• Formula: C13 H13 N O2
• Calculated formula: C13 H13 N O2
• SMILES: CCOC(=O)/C(=C/c1ccc(cc1)C)C#N
• Title of publication: Structure of ethyl 2-cyano-3-(4-methylphenyl)propenoate
• Authors of publication: He, Y.; Shi, J.; Su, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 2000 - 2002
• a: 6.882 ± 0.005 Å
• b: 17.956 ± 0.003 Å
• c: 9.584 ± 0.007 Å
• α: 90°
• β: 96.06°
• γ: 90°
• Cell volume: 1177.7 ± 1.2 ų
• Cell temperature: 296 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for significantly intense reflections: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No