Information card for entry 7158079

Structure parameters

• Formula: C24 H20 Br N O2 S
• Calculated formula: C24 H20 Br N O2 S
• Title of publication: Sterically hindering the trajectory of nucleophilic attack towards <i>p</i>-benzynes by a properly oriented hydrogen atom: an approach to achieve regioselectivity.
• Authors of publication: Singha, Monisha; Bhattacharya, Prabuddha; Ray, Debashis; Basak, Amit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 5148 - 5154
• a: 16.51 ± 0.05 Å
• b: 7.4 ± 0.02 Å
• c: 16.74 ± 0.05 Å
• α: 90°
• β: 96 ± 0.06°
• γ: 90°
• Cell volume: 2034 ± 10 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1201
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No