Information card for entry 7157253

Structure parameters

• Formula: C23 H21 N3 O2 S2
• Calculated formula: C23 H21 N3 O2 S2
• 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: 12.881 ± 0.003 Å
• b: 19.724 ± 0.004 Å
• c: 9.3055 ± 0.0019 Å
• α: 90°
• β: 101.12 ± 0.03°
• γ: 90°
• Cell volume: 2319.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1951
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No