Information card for entry 2006393

Structure parameters

• Chemical name: methyl (E)-3-(imidazol-2-yl)propenoate
• Formula: C7 H8 N2 O2
• Calculated formula: C7 H8 N2 O2
• SMILES: [nH]1c(ncc1)/C=C/C(=O)OC
• Title of publication: Four Methyl Azolyl-3-propenoates
• Authors of publication: Blake, Alexander J.; McNab, Hamish; Thornley, Craig
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1093 - 1097
• a: 9.706 ± 0.002 Å
• b: 8.9898 ± 0.0009 Å
• c: 17.714 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1545.6 ± 0.4 ų
• Cell temperature: 277 ± 2 K
• Ambient diffraction temperature: 277 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.1366
• Weighted residual factors for significantly intense reflections: 0.0969
• Goodness-of-fit parameter for all reflections: 1.108
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No