Information card for entry 2229035

Structure parameters

• Chemical name: 1-[5-(Anthracen-9-yl)-3-(4-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazol- 1-yl]ethan-1-one
• Formula: C25 H19 N3 O3
• Calculated formula: C25 H19 N3 O3
• SMILES: N1(N=C(c2ccc(cc2)N(=O)=O)CC1c1c2c(cc3c1cccc3)cccc2)C(=O)C
• Title of publication: 1-[5-(Anthracen-9-yl)-3-(4-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethan-1-one
• Authors of publication: Dong, Bao-Li; Wang, Ming-Liang; Li, Yong-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o386
• a: 22.888 ± 0.005 Å
• b: 9.4031 ± 0.0019 Å
• c: 8.9688 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1930.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes