Information card for entry 2239653

Structure parameters

• Chemical name: 1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}butan-1-one
• Formula: C22 H25 Cl N2 O
• Calculated formula: C22 H25 Cl N2 O
• SMILES: CCCC(=O)N1N=C(CC1c1ccc(cc1)C(C)C)c1ccc(cc1)Cl
• Title of publication: 1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}butan-1-one
• Authors of publication: Narayana, B.; Salian, Vinutha V.; Sarojini, Balladka K.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o761 - o762
• a: 6.8148 ± 0.0006 Å
• b: 11.1115 ± 0.0009 Å
• c: 13.8239 ± 0.0015 Å
• α: 70.935 ± 0.009°
• β: 81.42 ± 0.008°
• γ: 75.829 ± 0.007°
• Cell volume: 956.52 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes