Information card for entry 2001414

Structure parameters

• Chemical name: Ethyl 3-(5-amino-4-cyano-1-imidazolylamino)but-2-enoate
• Formula: C10 H13 N5 O2
• Calculated formula: C10 H13 N5 O2
• SMILES: CC(=C/C(=O)OCC)/Nn1cnc(c1N)C#N
• Title of publication: Ethyl 3-(5-amino-4-cyano-1-imidazolyl-amino)-2-butenoate: an example of a combined inter- and intramolecular bifurcated hydrogen bond
• Authors of publication: Booth, B. L.; Pritchard, R. G.; Freitas, A. P.; Proença, M. F. J. R. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 9
• Pages of publication: 1695 - 1696
• a: 14.619 ± 0.005 Å
• b: 14.587 ± 0.008 Å
• c: 12.024 ± 0.004 Å
• α: 90°
• β: 108.66 ± 0.03°
• γ: 90°
• Cell volume: 2429.3 ± 1.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for significantly intense reflections: 1.448
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No