Information card for entry 2219350

Structure parameters

• Chemical name: 1-[5-(3,4-Dichlorophenyl)-3-(2-naphthyl)-4,5-dihydropyrazol-1-yl]ethanone
• Formula: C21 H16 Cl2 N2 O
• Calculated formula: C21 H16 Cl2 N2 O
• SMILES: Clc1c(Cl)cc(C2N(N=C(c3ccc4ccccc4c3)C2)C(=O)C)cc1
• Title of publication: 1-[5-(3,4-Dichlorophenyl)-3-(2-naphthyl)-4,5-dihydropyrazol-1-yl]ethanone
• Authors of publication: Lu, Zhi-Ke; Li, Shen; Feng, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1827
• a: 6.2154 ± 0.0012 Å
• b: 9.3505 ± 0.0019 Å
• c: 16.319 ± 0.003 Å
• α: 97.42 ± 0.03°
• β: 99.07 ± 0.03°
• γ: 104.12 ± 0.03°
• Cell volume: 894.2 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes