Information card for entry 2213340

Structure parameters

• Chemical name: 1,5-Dimethyl-2-phenyl-4-[(2-oxo-2,3-dihydro-1H-indol-3-ylidene)amino]- 1H-pyrazol-3(2H)-one monohydrate
• Formula: C19 H18 N4 O3
• Calculated formula: C19 H18 N4 O3
• SMILES: O=C1Nc2ccccc2/C1=N\C1C(=O)N(N(C=1C)C)c1ccccc1.O
• Title of publication: 1,5-Dimethyl-4-[(2-oxo-2,3-dihydro-1<i>H</i>-indol-3-ylidene)amino]-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one monohydrate
• Authors of publication: Yi-Feng Sun; Ji-Kun Li; Zao-Bao Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2520 - o2521
• a: 17.587 ± 0.004 Å
• b: 7.2102 ± 0.0014 Å
• c: 28.973 ± 0.006 Å
• α: 90°
• β: 106 ± 0.03°
• γ: 90°
• Cell volume: 3531.6 ± 1.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes