Information card for entry 7251031

Structure parameters

• Chemical name: 4-bromophenyl 2-nitrobenzyl sulfoxide
• Formula: C13 H10 Br N O3 S
• Calculated formula: C13 H10 Br N O3 S
• Title of publication: Comparison between the crystal structures of racemic and enantiopure aryl benzyl sulfoxides.
• Authors of publication: Capozzi, Maria Annunziata M.; Alvarez-Larena, Angel; Piniella Febrer, Joan F.; Cardellicchio, Cosimo
• Journal of publication: RSC advances
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 45
• Pages of publication: 37824 - 37832
• a: 7.5989 ± 0.0005 Å
• b: 13.6591 ± 0.0008 Å
• c: 13.3151 ± 0.0008 Å
• α: 90°
• β: 100.127 ± 0.001°
• γ: 90°
• Cell volume: 1360.5 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No