Information card for entry 8106181

Structure parameters

• Chemical name: 1-propionyl-3-(phenyl)-5-(1-anthryl) pyrazoline
• Formula: C26 H22 N2 O
• Calculated formula: C26 H22 N2 O
• SMILES: O=C(N1N=C(CC1c1c2c(cccc2)cc2ccccc12)c1ccccc1)CC
• Title of publication: Crystal structure of (S)-1-(5-(anthracen-9-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)propan-1-one, C26H22N2O
• Authors of publication: Zhu, Pingting; Zhou, Jiaojiao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 3
• Pages of publication: 455 - 456
• a: 22.8108 ± 0.001 Å
• b: 9.8328 ± 0.0005 Å
• c: 8.7361 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1959.46 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No