Crystallography Open Database

Information card for entry 7160501

Preview

Coordinates	7160501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 Cl0.67 N0.67 O2.67 S0.33
Calculated formula	C9 H6 Cl0.666667 N0.666667 O2.66667 S0.333333
Title of publication	K2CO3/TFAA-Activated Diarylation of α-Sulfonyl o-Hydroxyacetophenones with o-Nitroaryl Disulfides to Construct Sulfonyl Bis-o-nitroaryl Acetophenones
Authors of publication	Chang, Meng-Yang; Hsueh, Nai-Chen
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2025
a	9.51 ± 0.0002 Å
b	10.9393 ± 0.0003 Å
c	14.4361 ± 0.0002 Å
α	80.891 ± 0.002°
β	88.429 ± 0.002°
γ	81.563 ± 0.002°
Cell volume	1466.83 ± 0.06 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
299286 (current)	2025-04-12	cif/ Adding structures of 7160498, 7160499, 7160500, 7160501, 7160502, 7160503 via cif-deposit CGI script.	7160501.cif