Information card for entry 2231503

Structure parameters

• Chemical name: Ethyl (2<i>E</i>)-2-cyano-3-(1-methyl-1<i>H</i>-pyrrol-2-yl)prop-2-enoate
• Formula: C11 H12 N2 O2
• Calculated formula: C11 H12 N2 O2
• SMILES: O(CC)C(=O)C(=C\c1n(ccc1)C)\C#N
• Title of publication: Ethyl (2<i>E</i>)-2-cyano-3-(1-methyl-1<i>H</i>-pyrrol-2-yl)prop-2-enoate
• Authors of publication: Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Alamry, Khalid A.; Faidallah, Hassan M.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2315
• a: 7.6145 ± 0.0003 Å
• b: 8.4964 ± 0.0006 Å
• c: 9.7023 ± 0.0006 Å
• α: 64.898 ± 0.007°
• β: 89.859 ± 0.004°
• γ: 71.517 ± 0.005°
• Cell volume: 532.69 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes