Information card for entry 4033604

Structure parameters

• Formula: C15 H15 Br F3 N O3
• Calculated formula: C15 H15 Br F3 N O3
• Title of publication: Design, Synthesis, and Preliminary Studies of Spiro-isoxazoline-peroxides against Human Cytomegalovirus and Glioblastoma ∥.
• Authors of publication: Das, Prasanta; Hasan, Mohammad H.; Mitra, Dipanwita; Bollavarapu, Ratna; Valente, Edward J.; Tandon, Ritesh; Raucher, Drazen; Hamme, 2nd, Ashton T
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6992 - 7006
• a: 14.3388 ± 0.0005 Å
• b: 10.8672 ± 0.0004 Å
• c: 10.7633 ± 0.0003 Å
• α: 90°
• β: 93.505 ± 0.003°
• γ: 90°
• Cell volume: 1674.03 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No