Information card for entry 2022997

Structure parameters

• Chemical name: (4a<i>R</i>,8a<i>R</i>)-3-Phenyl-4a,5,6,7,8,8a-hexahydrobenzo[4,5]imidazo[2,1-<i>b</i>]thiazol-9-ium bromide
• Formula: C15 H17 Br N2 S
• Calculated formula: C15 H17 Br N2 S
• Title of publication: X-ray crystallographic structure of a novel enantiopure chiral isothiourea with potential applications in enantioselective synthesis
• Authors of publication: Savin, J. Alejandro; Ávila-Ortíz, C. Gabriela; Leyva-Ramírez, Marco Antonio; Juaristi, Eusebio
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 15 - 20
• a: 7.9846 ± 0.0006 Å
• b: 9.1982 ± 0.0006 Å
• c: 19.3636 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1422.14 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes