Crystallography Open Database

Information card for entry 1503388

Preview

Coordinates	1503388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N O2 S
Calculated formula	C18 H17 N O2 S
SMILES	S1(=O)(=O)N2[C@](CC1)([C@H]2/C=C/c1ccccc1)c1ccccc1.S1(=O)(=O)N2[C@@](CC1)([C@@H]2/C=C/c1ccccc1)c1ccccc1
Title of publication	One-pot highly diastereoselective synthesis of cis-vinylaziridines via the sulfur ylide-mediated aziridination and palladium(0)-catalyzed isomerization.
Authors of publication	Zhu, Ben-Hu; Zheng, Jun-Cheng; Yu, Chang-Bin; Sun, Xiu-Li; Zhou, Yong-Gui; Shen, Qi; Tang, Yong
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	504 - 507
a	5.9972 ± 0.0006 Å
b	15.79 ± 0.0017 Å
c	16.6013 ± 0.0017 Å
α	90°
β	95.271 ± 0.002°
γ	90°
Cell volume	1565.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
176729 (current)	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.	1503388.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503388.cif
37261	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503388 via cif-deposit CGI script.	1503388.cif