Information card for entry 2006391

Structure parameters

• Chemical name: methyl (E)-3-(imidazol-4-yl)propenoate hemihydrate
• Formula: C7 H9 N2 O2.5
• Calculated formula: C7 H9 N2 O2.5
• SMILES: [nH]1cnc(c1)/C=C/C(=O)OC.O
• 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: 7.498 ± 0.003 Å
• b: 12.564 ± 0.004 Å
• c: 16.296 ± 0.013 Å
• α: 90°
• β: 93.36 ± 0.04°
• γ: 90°
• Cell volume: 1532.5 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.0926
• Goodness-of-fit parameter for all reflections: 1.057
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No