Information card for entry 2219018

Structure parameters

• Chemical name: 1-[3-(2-Naphthyl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H- pyrazol-1-yl]ethanone
• Formula: C24 H24 N2 O4
• Calculated formula: C24 H24 N2 O4
• SMILES: O=C(N1N=C(c2cc3ccccc3cc2)CC1c1cc(OC)c(OC)c(OC)c1)C
• Title of publication: 1-[3-(2-Naphthyl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
• Authors of publication: Lu, Zhi-Ke; Diao, Hai-Lin; Li, Shen; He, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1638
• a: 12.611 ± 0.003 Å
• b: 15.177 ± 0.003 Å
• c: 10.58 ± 0.002 Å
• α: 90°
• β: 92.03 ± 0.03°
• γ: 90°
• Cell volume: 2023.7 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes