Information card for entry 2222736

Structure parameters

• Chemical name: Methyl <i>N</i>-[(4-chlorophenyl)(3-methyl-5-oxo-1-phenyl-4,5-dihydro- 1<i>H</i>-pyrazol-4-ylidene)methyl]glycinate
• Formula: C20 H18 Cl N3 O3
• Calculated formula: C20 H18 Cl N3 O3
• SMILES: Clc1ccc(C(NCC(=O)OC)=C2C(=NN(c3ccccc3)C2=O)C)cc1
• Title of publication: Methyl <i>N</i>-[(4-chlorophenyl)(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)methyl]glycinate
• Authors of publication: Zhang, Xin; Huang, Meng; Du, Cong; Chen, Dan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1951 - o1952
• a: 9.309 ± 0.004 Å
• b: 10.222 ± 0.004 Å
• c: 10.685 ± 0.005 Å
• α: 86.275 ± 0.008°
• β: 82.772 ± 0.008°
• γ: 71.749 ± 0.005°
• Cell volume: 957.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1183
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1968
• Weighted residual factors for all reflections included in the refinement: 0.2291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes