Information card for entry 2006394

Structure parameters

• Chemical name: methyl (Z)-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: 15.7 ± 0.013 Å
• b: 18.927 ± 0.016 Å
• c: 7.311 ± 0.005 Å
• α: 90°
• β: 100.13 ± 0.06°
• γ: 90°
• Cell volume: 2139 ± 3 ų
• Cell temperature: 277 ± 2 K
• Ambient diffraction temperature: 277 ± 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: 0.0712
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections: 0.1177
• Weighted residual factors for significantly intense reflections: 0.1027
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No