Information card for entry 4024037

Structure parameters

• Formula: C12 H13 N3 O2
• Calculated formula: C12 H13 N3 O2
• SMILES: O=C(Nc1ccccc1)C(=C(O)/N(C)C)/C#N
• Title of publication: Enols of Substituted Cyanomalonamides
• Authors of publication: Ahmad Basheer; Hiroshi Yamataka; Salai Cheettu Ammal; Zvi Rappoport
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5297 - 5312
• a: 20.498 ± 0.005 Å
• b: 9.317 ± 0.003 Å
• c: 5.9004 ± 0.0015 Å
• α: 90°
• β: 93.759 ± 0.005°
• γ: 90°
• Cell volume: 1124.4 ± 0.5 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No