Information card for entry 1570081

Structure parameters

• Formula: C11 H15 N O2 S
• Calculated formula: C11 H15 N O2 S
• SMILES: S(=O)(Nc1ccccc1)C1CCOCC1
• Title of publication: Kinetically-driven reactivity of sulfinylamines enables direct conversion of carboxylic acids to sulfinamides.
• Authors of publication: Dang, Hang T.; Porey, Arka; Nand, Sachchida; Trevino, Ramon; Manning-Lorino, Patrick; Hughes, William B.; Fremin, Seth O.; Thompson, William T.; Dhakal, Shree Krishna; Arman, Hadi D.; Larionov, Oleg V.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 46
• Pages of publication: 13384 - 13391
• a: 5.99937 ± 0.0001 Å
• b: 7.77287 ± 0.00015 Å
• c: 11.90456 ± 0.00017 Å
• α: 90.8904 ± 0.0014°
• β: 95.3034 ± 0.0013°
• γ: 100.967 ± 0.0015°
• Cell volume: 542.354 ± 0.016 ų
• Cell temperature: 99.98 ± 0.11 K
• Ambient diffraction temperature: 99.98 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No