Information card for entry 2226226

Structure parameters

• Chemical name: Methyl 2-{1-[(<i>Z</i>)-3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol- 4-ylidene]ethylamino}-3-phenylpropanoate
• Formula: C22 H23 N3 O3
• Calculated formula: C22 H23 N3 O3
• SMILES: O=C1N(N=C(/C1=C(/N[C@H](C(=O)OC)Cc1ccccc1)C)C)c1ccccc1
• Title of publication: Methyl 2-{1-[(<i>Z</i>)-3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene]ethylamino}-3-phenylpropanoate
• Authors of publication: Zhu, Hualing; Shi, Jun; Wei, Zhen; Dai, Ronghua; Zhang, Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1352
• a: 10.94 ± 0.001 Å
• b: 7.2105 ± 0.0007 Å
• c: 12.867 ± 0.001 Å
• α: 90°
• β: 92.718 ± 0.002°
• γ: 90°
• Cell volume: 1013.84 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes