Information card for entry 2213307

Structure parameters

• Chemical name: 4-[(3-Hydroxy-5-phenyl-1H-pyrazol-4-yl)methyl]-5-phenyl-1H-pyrazol-3(2H)-one
• Formula: C19 H16 N4 O2
• Calculated formula: C19 H16 N4 O2
• SMILES: C(C1C(=O)NNC=1c1ccccc1)c1c(n[nH]c1c1ccccc1)O
• Title of publication: 4-[(3-Hydroxy-5-phenyl-1<i>H</i>-pyrazol-4-yl)methyl]-5-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Baryala, Yamna; Zerzouf, Abdelfettah; Essassi, El Mokhtar; Reuter, Hans; Eickmeier, Henning
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2554 - o2556
• a: 9.2908 ± 0.001 Å
• b: 16.4731 ± 0.0015 Å
• c: 11.0153 ± 0.0013 Å
• α: 90°
• β: 106.903 ± 0.008°
• γ: 90°
• Cell volume: 1613 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes