Crystallography Open Database

Information card for entry 4121624

Preview

Coordinates	4121624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 Cl N3 O3 S
Calculated formula	C12 H15 Cl N3 O3 S
Title of publication	C-H Methylation of Heteroarenes Inspired by Radical SAM Methyl Transferase.
Authors of publication	Gui, Jinghan; Zhou, Qianghui; Pan, Chung-Mao; Yabe, Yuki; Burns, Aaron C.; Collins, Michael R.; Ornelas, Martha A.; Ishihara, Yoshihiro; Baran, Phil S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	13
Pages of publication	4853 - 4856
a	33.464 ± 0.004 Å
b	5.2123 ± 0.0006 Å
c	16.8968 ± 0.0017 Å
α	90°
β	101.711 ± 0.004°
γ	90°
Cell volume	2885.9 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0801
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
179018 (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 4/12/16.	4121624.cif
109106	2014-04-08	cif/ Adding structures of 4121624 via cif-deposit CGI script.	4121624.cif