Information card for entry 2223998

Structure parameters

• Chemical name: 4-[1-Acetyl-3-(4-methoxyphenyl)-2-pyrazolin-5-yl]phenol
• Formula: C18 H18 N2 O3
• Calculated formula: C18 H18 N2 O3
• SMILES: Oc1ccc(cc1)C1N(N=C(C1)c1ccc(OC)cc1)C(=O)C
• Title of publication: 4-[1-Acetyl-3-(4-methoxyphenyl)-2-pyrazolin-5-yl]phenol
• Authors of publication: Bai, Xue; Chen, Hua-feng; Zhang, Kuan; Li, Ying; Yin, Shu-fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2873
• a: 8.7037 ± 0.0017 Å
• b: 15.673 ± 0.003 Å
• c: 11.096 ± 0.002 Å
• α: 90°
• β: 100.31 ± 0.03°
• γ: 90°
• Cell volume: 1489.2 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes