Information card for entry 2015494

Structure parameters

• Chemical name: 3-(5-Chloro-3-methyl-1-phenylpyrazol-4-yl)-1,5-diphenylpentane-1,5-dione
• Formula: C27 H23 Cl N2 O2
• Calculated formula: C27 H23 Cl N2 O2
• SMILES: n1(c2ccccc2)nc(C)c(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)c1Cl
• Title of publication: 3-(5-Chloro-3-methyl-1-phenylpyrazol-4-yl)-1,5-diphenylpentane-1,5-dione: sheets built from C—H···O and C—H···π(arene) hydrogen bonds
• Authors of publication: Trilleras, Jorge; Quiroga, Jairo; Torre, José M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o518 - o520
• a: 15.2964 ± 0.0003 Å
• b: 17.4366 ± 0.0002 Å
• c: 16.832 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4489.38 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes