Information card for entry 2219878

Structure parameters

• Chemical name: 1-Phenyl-5-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one monohydrate
• Formula: C16 H15 F3 N2 O2
• Calculated formula: C16 H15 F3 N2 O2
• SMILES: O.O.O=C1NN(C(c2ccc(C(F)(F)F)cc2)C1)c1ccccc1
• Title of publication: 1-Phenyl-5-[4-(trifluoromethyl)phenyl]pyrazolidin-3-one monohydrate
• Authors of publication: Liu, Yuan-Yuan; Wu, Zhen-Yi; Shi, Hong; Chu, Qing-Yan; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2101
• a: 7.496 ± 0.0015 Å
• b: 9.794 ± 0.002 Å
• c: 13.319 ± 0.003 Å
• α: 97.7 ± 0.03°
• β: 101.58 ± 0.03°
• γ: 107.97 ± 0.03°
• Cell volume: 890.8 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1481
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes