Information card for entry 4135413

Structure parameters

• Formula: C13.99 H17.25 Cl0.35 F3 N2 O2 S
• Calculated formula: C13.9835 H17.249 Cl0.3505 F3 N2 O2 S
• Title of publication: Decarboxylative Amination: Diazirines as Single and Double Electrophilic Nitrogen Transfer Reagents.
• Authors of publication: Chandrachud, Preeti P.; Wojtas, Lukasz; Lopchuk, Justin M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 52
• Pages of publication: 21743 - 21750
• a: 9.4287 ± 0.0003 Å
• b: 14.026 ± 0.0005 Å
• c: 25.9572 ± 0.0009 Å
• α: 90°
• β: 98.656 ± 0.001°
• γ: 90°
• Cell volume: 3393.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 7
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No