Information card for entry 4038505

Structure parameters

• Formula: C20 H21 N O6 S
• Calculated formula: C20 H21 N O6 S
• Title of publication: Sulfoximine-Assisted Unsymmetrical Twofold C-H Functionalization of Arenes.
• Authors of publication: Ghosh, Koushik; Ghosh, Arghadip; Mukherjee, Kallol; Rit, Raja K.; Sahoo, Akhila K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 13
• Pages of publication: 8618 - 8626
• a: 8.4889 ± 0.0005 Å
• b: 23.1788 ± 0.0013 Å
• c: 10.7372 ± 0.0006 Å
• α: 90°
• β: 108.396 ± 0.007°
• γ: 90°
• Cell volume: 2004.7 ± 0.2 ų
• Cell temperature: 237 ± 190 K
• Ambient diffraction temperature: 237 ± 190 K
• Number of distinct elements: 5
• 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: 0.0873
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No