Information card for entry 7249539

Structure parameters

• Chemical name: Benzylsulfinyl-1H-benzo[d]imidazole
• Formula: C14 H12 N2 O S
• Calculated formula: C14 H12 N2 O S
• Title of publication: Investigation of the titanium-mediated catalytic enantioselective oxidation of aryl benzyl sulfides containing heterocyclic groups
• Authors of publication: Capozzi, Maria Annunziata M.; Alvarez-Larena, Angel; Piniella Febrer, Joan F.; Cardellicchio, Cosimo
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 35105 - 35113
• a: 13.2625 ± 0.001 Å
• b: 13.2625 ± 0.001 Å
• c: 12.4674 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1899.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 172
• Hermann-Mauguin space group symbol: P 64
• Hall space group symbol: P 64
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No