Information card for entry 2203940

Structure parameters

• Chemical name: N-[(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4- ylidene)(phenyl)methyl]glycine ethyl ester
• Formula: C21 H21 N3 O3
• Calculated formula: C21 H21 N3 O3
• SMILES: N1(N=C(C(C1=O)=C(NCC(=O)OCC)c1ccccc1)C)c1ccccc1
• Title of publication: <i>N</i>-[(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)(phenyl)methyl]glycine ethyl ester
• Authors of publication: Zhang, Xin; Zhu, Hualing; Xu, Haizhen; Dong, Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1157 - o1158
• a: 9.268 ± 0.003 Å
• b: 9.985 ± 0.003 Å
• c: 11.193 ± 0.004 Å
• α: 100.386 ± 0.005°
• β: 92.652 ± 0.005°
• γ: 106.543 ± 0.005°
• Cell volume: 971.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0845
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes