Crystallography Open Database

Information card for entry 4123420

Preview

Coordinates	4123420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H4 K N O5 S
Calculated formula	C6 H4 K N O5 S
Title of publication	N-Heterocyclic Carbene-Catalyzed Radical Reactions for Highly Enantioselective β-Hydroxylation of Enals.
Authors of publication	Zhang, Yuexia; Du, Yu; Huang, Zhijian; Xu, Jianfeng; Wu, Xingxing; Wang, Yuhuang; Wang, Ming; Yang, Song; Webster, Richard D.; Chi, Yonggui Robin
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	7
Pages of publication	2416 - 2419
a	15.097 ± 0.002 Å
b	7.8518 ± 0.0014 Å
c	7.2255 ± 0.0012 Å
α	90°
β	100.1 ± 0.005°
γ	90°
Cell volume	843.2 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
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	0.0791
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179036 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/34.	4123420.cif
132886	2015-03-04	cif/ Updating files of 4123420 Original log message: Adding full bibliography for 4123420.cif.	4123420.cif
131653	2015-02-11	cif/ Adding structures of 4123420 via cif-deposit CGI script.	4123420.cif