Information card for entry 2235874

Structure parameters

• Chemical name: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3,4- dimethylpyrano[2,3-<i>c</i>]pyrazol-6(1<i>H</i>)-one
• Formula: C15 H9 Cl2 F3 N2 O2
• Calculated formula: C15 H9 Cl2 F3 N2 O2
• SMILES: Clc1c(n2nc(c3c(cc(=O)oc23)C)C)c(Cl)cc(c1)C(F)(F)F
• Title of publication: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[2,3-<i>c</i>]pyrazol-6(1<i>H</i>)-one
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Sarojini, B. K.; Mohan, B. J.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2350
• a: 13.3348 ± 0.0002 Å
• b: 14.2045 ± 0.0002 Å
• c: 15.9132 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3014.19 ± 0.08 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes