Crystallography Open Database

Information card for entry 7159078

Preview

Coordinates	7159078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 N3 S
Calculated formula	C24 H25 N3 S
SMILES	S(c1c(cccc1)c1n(nnc1CCCC)Cc1c2c(cccc2)ccc1)C
Title of publication	Iridium-catalysed thioether-directed regioselective cycloaddition of internal alkynes with azides.
Authors of publication	Ye, Peng; Li, Huan-Le; Pu, Jun; Chen, Lei; Wang, Shuang; Xu, Zhen-Yuan; Lou, Shao-Jie; Xu, Dan-Qian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	7
Pages of publication	1389 - 1394
a	10.5924 ± 0.001 Å
b	12.6329 ± 0.0011 Å
c	15.3842 ± 0.0017 Å
α	90°
β	92.6 ± 0.004°
γ	90°
Cell volume	2056.5 ± 0.3 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1071
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.1808
Weighted residual factors for all reflections included in the refinement	0.2034
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
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
281588 (current)	2023-03-04	cif/ Updating files of 7159078 Original log message: Adding full bibliography for 7159078.cif.	7159078.cif
280322	2023-01-13	cif/ Adding structures of 7159078 via cif-deposit CGI script.	7159078.cif