Crystallography Open Database

Information card for entry 7244482

Preview

Coordinates	7244482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O2 S
Calculated formula	C20 H19 N O2 S
SMILES	c1(cc(c(c(c1)C)O)C)CC(C(=O)c1cccs1)c1ccccn1
Title of publication	Sustainable electrochemical dehydrogenative C(sp3)–H mono/di-alkylations
Authors of publication	He, Jin-Yu; Qian, Wei-Feng; Wang, Yan-Zhao; Yao, Chaochao; Wang, Nana; Liu, Huilin; Zhong, Bing; Zhu, Cuiju; Xu, Hao
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	6
Pages of publication	2483 - 2491
a	26.979 ± 0.004 Å
b	9.2286 ± 0.0012 Å
c	14.3392 ± 0.0019 Å
α	90°
β	102.602 ± 0.002°
γ	90°
Cell volume	3484.1 ± 0.8 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
274991 (current)	2022-05-05	cif/ Updating files of 7244482, 7244483, 7244484 Original log message: Adding full bibliography for 7244482--7244484.cif.	7244482.cif
273138	2022-02-24	cif/ Adding structures of 7244482, 7244483, 7244484 via cif-deposit CGI script.	7244482.cif