Information card for entry 4024031

Structure parameters

• Formula: C12 H13 N3 O3
• Calculated formula: C12 H13 N3 O3
• SMILES: C(=C(/C(=O)NC)C#N)(Nc1ccc(cc1)OC)/O
• 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: 18.235 ± 0.005 Å
• b: 5.3898 ± 0.0016 Å
• c: 12.383 ± 0.004 Å
• α: 90°
• β: 102.068 ± 0.005°
• γ: 90°
• Cell volume: 1190.1 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1083
• Residual factor for significantly intense reflections: 0.1012
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.279
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No