Information card for entry 1570083

Structure parameters

• Formula: C9 H13 Br Cl N3 O2 S
• Calculated formula: C9 H13 Br Cl N3 O2 S
• 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: 5.5464 ± 0.0006 Å
• b: 11.0627 ± 0.001 Å
• c: 11.4651 ± 0.0008 Å
• α: 70.025 ± 0.007°
• β: 84.92 ± 0.008°
• γ: 76.652 ± 0.009°
• Cell volume: 643.26 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No