Information card for entry 1570082

Structure parameters

• Formula: C11 H14 N2 O S
• Calculated formula: C11 H14 N2 O S
• SMILES: S(=O)(Nc1nc(ccc1)C)C1CC=CC1
• 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: 6.3363 ± 0.0002 Å
• b: 21.0331 ± 0.0007 Å
• c: 8.3324 ± 0.0002 Å
• α: 90°
• β: 95.395 ± 0.003°
• γ: 90°
• Cell volume: 1105.56 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0438
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No