Information card for entry 2240802

Structure parameters

• Chemical name: (4<i>Z</i>)-4-[(Dimethylamino)methylidene]-3,5-dioxo-2-phenylpyrazolidine-1-carbaldehyde
• Formula: C13 H13 N3 O3
• Calculated formula: C13 H13 N3 O3
• SMILES: O=C1N(N(C(=O)C\1=C/N(C)C)C=O)c1ccccc1
• Title of publication: Crystal structure of (4<i>Z</i>)-4-[(dimethylamino)methylidene]-3,5-dioxo-2-phenylpyrazolidine-1-carbaldehyde
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Ahmed, Eman A.; Khodairy, Ahmed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o440 - o441
• a: 26.4235 ± 0.0009 Å
• b: 6.1033 ± 0.0002 Å
• c: 16.8611 ± 0.0006 Å
• α: 90°
• β: 113.272 ± 0.001°
• γ: 90°
• Cell volume: 2497.96 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes