Information card for entry 2231047

Structure parameters

• Chemical name: Methyl 2-{[(2-furyl)(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>- pyrazol-4-ylidene)methyl]amino}acetate
• Formula: C18 H17 N3 O4
• Calculated formula: C18 H17 N3 O4
• SMILES: c1(ccccc1)N1C(=O)C(C(=N1)C)=C(NCC(=O)OC)c1ccco1
• Title of publication: Methyl 2-{[(2-furyl)(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)methyl]amino}acetate
• Authors of publication: Han, Xiao; Yang, Xiao-Dong; Dai, Xiao-Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1936
• a: 7.499 ± 0.004 Å
• b: 9.503 ± 0.005 Å
• c: 11.749 ± 0.006 Å
• α: 96.712 ± 0.007°
• β: 91.654 ± 0.008°
• γ: 90.337 ± 0.007°
• Cell volume: 831.1 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes