Information card for entry 2231245

Structure parameters

• Chemical name: Methyl 2-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol- 4-ylidene)(thiophen-2-yl)methyl]-amino}-3-phenylpropionate
• Formula: C25 H23 N3 O3 S
• Calculated formula: C25 H23 N3 O3 S
• SMILES: COC(=O)[C@@H](N/C(=C1/C(=NN(C1=O)c1ccccc1)C)c1cccs1)Cc1ccccc1
• Title of publication: Methyl 2-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)(thiophen-2-yl)methyl]amino}-3-phenylpropionate
• Authors of publication: Zhu, Hualing; Zhao, Xinxin; Wang, Zhan; Ren, Junjie; Zhang, Miao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2200
• a: 6.649 ± 0.002 Å
• b: 18.712 ± 0.006 Å
• c: 9.349 ± 0.003 Å
• α: 90°
• β: 104.903 ± 0.005°
• γ: 90°
• Cell volume: 1124 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes