Information card for entry 7157252

Structure parameters

• Formula: C16 H12 Br F N2 O S
• Calculated formula: C16 H12 Br F N2 O S
• Title of publication: Switching of regioselectivity in base-mediated diastereoselective annulation of 2,3-epoxy tosylates and their N-tosylaziridine analogs with 2-mercaptobenzimidazole.
• Authors of publication: Das, Arup Jyoti; Borgohain, Hemi; Sarma, Bipul; Das, Sajal Kumar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 441 - 449
• a: 21.44 ± 0.008 Å
• b: 6.442 ± 0.002 Å
• c: 30.004 ± 0.009 Å
• α: 90°
• β: 132.808 ± 0.018°
• γ: 90°
• Cell volume: 3040.2 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.1137
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.755
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No