Information card for entry 2238338

Structure parameters

• Chemical name: (<i>Z</i>)-Ethyl 2-cyano-3-(1<i>H</i>-imidazol-2-yl)acrylate
• Formula: C9 H9 N3 O2
• Calculated formula: C9 H9 N3 O2
• SMILES: c1cnc(/C=C(C(=O)OCC)\C#N)[nH]1
• Title of publication: (<i>Z</i>)-Ethyl 2-cyano-3-(1<i>H</i>-imidazol-2-yl)acrylate
• Authors of publication: Kalkhambkar, Rajesh G.; Kumar, Mahesh; Gayathri, D.; Oh, Jeongsu; Jeong, Yeon Tae
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1223
• a: 10.0768 ± 0.0007 Å
• b: 12.0387 ± 0.0008 Å
• c: 7.7047 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 934.67 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes