Information card for entry 2006748

Structure parameters

• Chemical name: 2-(Acetyl)-3-(5-cyano-2-furyl)propenenitrile
• Formula: C10 H6 N2 O2
• Calculated formula: C10 H6 N2 O2
• SMILES: o1c(/C=C(C#N)/C(=O)C)ccc1C#N
• Title of publication: 2-Acetyl-3-(5-cyano-2-furyl)propenenitrile
• Authors of publication: Viktor Vrábel; Július Sivý; Štefan Marchalín
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1926 - 1927
• a: 7.634 ± 0.004 Å
• b: 8.243 ± 0.009 Å
• c: 8.507 ± 0.007 Å
• α: 69.1 ± 0.08°
• β: 64.97 ± 0.05°
• γ: 72.96 ± 0.07°
• Cell volume: 446.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0882
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.09
• Goodness-of-fit parameter for all reflections: 0.941
• Goodness-of-fit parameter for significantly intense reflections: 1.196
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No