Information card for entry 7131714

Structure parameters

• Formula: C17 H17 N O3 S
• Calculated formula: C17 H17 N O3 S
• Title of publication: Synthesis of complex aryl MIDA boronates by Rh-catalyzed [2+2+2] cycloaddition.
• Authors of publication: Halford-McGuff, John M; Cordes, David B.; Watson, Allan J. B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 50
• Pages of publication: 7759 - 7762
• a: 15.125 ± 0.0004 Å
• b: 7.7985 ± 0.0002 Å
• c: 12.6248 ± 0.0003 Å
• α: 90°
• β: 95.692 ± 0.002°
• γ: 90°
• Cell volume: 1481.78 ± 0.07 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0533
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No