Information card for entry 4024030

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: 18.3407 ± 0.0014 Å
• b: 5.3308 ± 0.0004 Å
• c: 12.262 ± 0.0009 Å
• α: 90°
• β: 102.161 ± 0.001°
• γ: 90°
• Cell volume: 1171.96 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No