Information card for entry 2003639

Structure parameters

• Formula: C17 H14 N2 O2
• Calculated formula: C17 H14 N2 O2
• SMILES: Cc1nn(c(c1C(=O)c1ccccc1)O)c1ccccc1
• Title of publication: Keto and Enol Tautomers of 4-Benzoyl-3-methyl-1-phenyl-5(2<i>H</i>)-pyrazolone
• Authors of publication: Akama, Y.; Shiro, M.; Ueda, T.; Kajitani, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1310 - 1314
• a: 14.298 ± 0.003 Å
• b: 14.4 ± 0.003 Å
• c: 27.187 ± 0.003 Å
• α: 90°
• β: 91.54 ± 0.01°
• γ: 90°
• Cell volume: 5595.5 ± 1.8 ų
• Cell temperature: 296 ± 1 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.056
• Goodness-of-fit parameter for significantly intense reflections: 1.21
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No