Information card for entry 1559096

Structure parameters

• Formula: C11 H15 B Br F3 N2 O2
• Calculated formula: C11 H15 B Br F3 N2 O2
• SMILES: Brc1c(n(nc1B1OC(C(O1)(C)C)(C)C)C)C(F)(F)F
• Title of publication: Practical Synthetic Method for Functionalized 1-Methyl-3/5-(trifluoromethyl)-1H-pyrazoles
• Authors of publication: Tairov, Maxim A.; Levchenko, Vitalina; Stadniy, Ivan A.; Dmytriv, Yurii V.; Dehtiarov, Serhii O.; Kibalnyi, Mykola O.; Melnyk, Anton V.; Veselovych, Stanislav Y.; Borodulin, Yurii V.; Kolotilov, Sergey V.; Ryabukhin, Sergey V.; Volochnyuk, Dmitriy M.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2020
• a: 20.0884 ± 0.0009 Å
• b: 7.2756 ± 0.0003 Å
• c: 20.7899 ± 0.0009 Å
• α: 90°
• β: 99.331 ± 0.003°
• γ: 90°
• Cell volume: 2998.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No