Crystallography Open Database

Information card for entry 1570083

Preview

Coordinates	1570083.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
288737 (current)	2024-01-06	cif/ Updating files of 1570081, 1570082, 1570083, 1570084, 1570085, 1570086 Original log message: Adding full bibliography for 1570081--1570086.cif.	1570083.cif
286852	2023-10-10	cif/ Adding structures of 1570081, 1570082, 1570083, 1570084, 1570085, 1570086 via cif-deposit CGI script.	1570083.cif