Crystallography Open Database

Information card for entry 7242675

Preview

Coordinates	7242675.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 O3 S2
Calculated formula	C13 H12 O3 S2
SMILES	C(C(=O)c1cccs1)S(=O)(=O)c1ccc(cc1)C
Title of publication	Oxy-sulfonylation of terminal alkynes via C‒S coupling enabled by copper photoredox catalysis
Authors of publication	Pampana, V. Kishore Kumar; Charpe, Vaibhav Pramod; Sagadevan, Arunachalam; Das, Deb Kumar; Lin, Chun-Cheng; Hwu, Jih Ru; Hwang, Kuo Chu
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	10
Pages of publication	3569 - 3574
a	5.5069 ± 0.0006 Å
b	13.3044 ± 0.0016 Å
c	35.296 ± 0.004 Å
α	84.488 ± 0.005°
β	88.558 ± 0.005°
γ	89.975 ± 0.005°
Cell volume	2573.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1488
Residual factor for significantly intense reflections	0.1323
Weighted residual factors for significantly intense reflections	0.301
Weighted residual factors for all reflections included in the refinement	0.3075
Goodness-of-fit parameter for all reflections included in the refinement	1.214
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266113 (current)	2021-06-05	cif/ Updating files of 7242675, 7242676 Original log message: Adding full bibliography for 7242675--7242676.cif.	7242675.cif
264330	2021-04-20	cif/ Adding structures of 7242675, 7242676 via cif-deposit CGI script.	7242675.cif