Information card for entry 2227988

Structure parameters

• Chemical name: 2-(2,4-Dichlorophenoxy)-1-(1<i>H</i>-pyrazol-1-yl)ethanone
• Formula: C11 H8 Cl2 N2 O2
• Calculated formula: C11 H8 Cl2 N2 O2
• SMILES: Clc1c(OCC(=O)n2nccc2)ccc(Cl)c1
• Title of publication: 2-(2,4-Dichlorophenoxy)-1-(1<i>H</i>-pyrazol-1-yl)ethanone
• Authors of publication: Karamat, Aisha; Tahir, M. Nawaz; Khan, Misbahul Ain; Ather, Abdul Qayyum
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2476
• a: 4.203 ± 0.0001 Å
• b: 10.3074 ± 0.0003 Å
• c: 13.4966 ± 0.0004 Å
• α: 87.51 ± 0.002°
• β: 83.774 ± 0.001°
• γ: 88.335 ± 0.001°
• Cell volume: 580.53 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes