Information card for entry 7124115

Structure parameters

• Chemical name: 2-(1-(benzo[d][1,3]dithiol-2-yl)-2-phenylbutyl)benzo[d]oxazole
• Formula: C24 H21 N O S2
• Calculated formula: C24 H21 N O S2
• Title of publication: Trapping of chiral enolates generated by Lewis acid promoted conjugate addition of Grignard reagents to unreactive Michael acceptors by various electrophiles
• Authors of publication: Vargová, Denisa; Perez, Juana M.; Harutyunyan, Syuzanna R.; Sebesta, Radovan
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 14.3601 ± 0.0005 Å
• b: 8.9695 ± 0.0003 Å
• c: 15.4933 ± 0.0005 Å
• α: 90°
• β: 98.942 ± 0.001°
• γ: 90°
• Cell volume: 1971.33 ± 0.11 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: 0.051
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No