Information card for entry 2206366

Structure parameters

• Chemical name: 4-{[(2-alanine methyl ester)amino](phenyl)methylidene} -3-methyl-1-phenylpyrazol-5-one
• Formula: C21 H21 N3 O3
• Calculated formula: C21 H21 N3 O3
• SMILES: O=C1N(N=C(C1=C(N[C@@H](C)C(=O)OC)c1ccccc1)C)c1ccccc1
• Title of publication: 4-{[1-(Methoxycarbonyl)ethylamino](phenyl)methylidene}-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Authors of publication: Zhu, Hualing; Zhang, Xin; Song, Yujing; Xu, Haizhen; Dong, Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2387 - o2388
• a: 8.8118 ± 0.0018 Å
• b: 12.43 ± 0.003 Å
• c: 18.031 ± 0.004 Å
• α: 90°
• β: 97.749 ± 0.002°
• γ: 90°
• Cell volume: 1956.9 ± 0.8 ų
• Cell temperature: 293.2 ± 0.2 K
• Ambient diffraction temperature: 293.2 ± 0.2 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: 0.091
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No