Information card for entry 4024036

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: 18.767 ± 0.004 Å
• b: 10.205 ± 0.002 Å
• c: 5.6858 ± 0.0012 Å
• α: 90°
• β: 93.557 ± 0.004°
• γ: 90°
• Cell volume: 1086.8 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No