Information card for entry 4036219

Structure parameters

• Formula: C18 H15 F N2 O3
• Calculated formula: C18 H15 F N2 O3
• SMILES: Fc1ccc(n2nc(cc2c2ccccc2)C(=O)OCC)c(O)c1
• Title of publication: Palladium-Catalyzed Chelation-Assisted Regioselective Oxidative Dehydrogenative Homocoupling/Ortho-Hydroxylation in N-Phenylpyrazoles.
• Authors of publication: Batchu, Harikrishna; Bhattacharyya, Soumya; Kant, Ruchir; Batra, Sanjay
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7360 - 7374
• a: 16.391 ± 0.003 Å
• b: 16.391 ± 0.003 Å
• c: 11.774 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3163.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No