Information card for entry 2239655

Structure parameters

• Chemical name: 1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}propan-1-one
• Formula: C21 H23 Cl N2 O
• Calculated formula: C21 H23 Cl N2 O
• SMILES: Clc1ccc(C2=NN(C(C2)c2ccc(cc2)C(C)C)C(=O)CC)cc1
• Title of publication: 1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}propan-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: o763 - o764
• a: 6.6042 ± 0.0003 Å
• b: 10.1188 ± 0.0009 Å
• c: 14.4806 ± 0.0012 Å
• α: 98.444 ± 0.007°
• β: 90.65 ± 0.006°
• γ: 106.542 ± 0.006°
• Cell volume: 916.14 ± 0.12 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: 0.0511
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes