Information card for entry 2208417

Structure parameters

• Chemical name: Methyl (E)-2-cyano-3-(1H-indol-3-yl)acrylate
• Formula: C13 H10 N2 O2
• Calculated formula: C13 H10 N2 O2
• SMILES: [nH]1cc(c2ccccc12)/C=C(C(=O)OC)\C#N
• Title of publication: Methyl (<i>E</i>)-2-cyano-3-(1<i>H</i>-indol-3-yl)acrylate
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1077 - o1078
• a: 11.3655 ± 0.0005 Å
• b: 6.2177 ± 0.0003 Å
• c: 15.9239 ± 0.0008 Å
• α: 90°
• β: 94.552 ± 0.002°
• γ: 90°
• Cell volume: 1121.75 ± 0.09 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes