Information card for entry 2228178

Structure parameters

• Chemical name: 1-{5-[4-(Hexyloxy)phenyl]-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}ethanone
• Formula: C23 H28 N2 O2
• Calculated formula: C23 H28 N2 O2
• SMILES: O(CCCCCC)c1ccc(cc1)C1N(N=C(C1)c1ccccc1)C(=O)C
• Title of publication: 1-{5-[4-(Hexyloxy)phenyl]-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}ethanone
• Authors of publication: Abbas, Asghar; Hussain, Safdar; Hafeez, Noureen; Lo, Kong Mun; Hasan, Aurangzeb
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2505
• a: 5.3937 ± 0.0008 Å
• b: 20.237 ± 0.003 Å
• c: 18.163 ± 0.003 Å
• α: 90°
• β: 95.144 ± 0.002°
• γ: 90°
• Cell volume: 1974.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes