Crystallography Open Database

Information card for entry 1503356

Preview

Coordinates	1503356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O3 S2
Calculated formula	C16 H17 N O3 S2
SMILES	S1C(=C2\C(=O)CC(c3ccc(OC)cc3)N(C2=O)C)\SCC1
Title of publication	Polarity-reversible conjugate addition tuned by remote electronic effects
Authors of publication	Li, Yifei; Xu, Xianxiu; Tan, Jing; Liao, Peiqiu; Zhang, Jingping; Liu, Qun
Journal of publication	Organic Letters
Year of publication	2010
Journal volume	12
Journal issue	2
Pages of publication	244 - 247
a	11.86 ± 0.005 Å
b	21.361 ± 0.005 Å
c	6.275 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	1589.7 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218672 (current)	2019-09-22	cif/1/ Updated bibliographic information in entries 1503355-1503357, 1513323.	1503356.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503356.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503356.cif
37231	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503356 via cif-deposit CGI script.	1503356.cif