Information card for entry 4035158

Structure parameters

• Formula: C15 H18 B F N2 O2
• Calculated formula: C15 H18 B F N2 O2
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnn(c1F)c1ccccc1
• Title of publication: Preparation of 5-Fluoropyrazoles from Pyrazoles and N-Fluorobenzenesulfonimide (NFSI).
• Authors of publication: Levchenko, Vitalina; Dmytriv, Yurii V.; Tymtsunik, Andriy V.; Liubchak, Konstantin; Rudnichenko, Alexander; Melnyk, Anton V.; Veselovych, Stanislav Y.; Borodulin, Yurii V.; Otsalyuk, Oleksandr M.; Tolmachev, Andrei A.; Mykhailiuk, Pavel K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3265 - 3274
• a: 14.051 ± 0.003 Å
• b: 13.168 ± 0.004 Å
• c: 25.958 ± 0.007 Å
• α: 90°
• β: 96.49 ± 0.02°
• γ: 90°
• Cell volume: 4772 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2324
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.2299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No