Crystallography Open Database

Information card for entry 1502899

Preview

Coordinates	1502899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Br N2 O6 S
Calculated formula	C17 H16 Br N2 O6 S
SMILES	Brc1ccc(cc1)[C@@]1(C(C(=O)N2C(=O)OCC2(C)C)=NC(=S)O1)C(=O)OC
Title of publication	Direct organocatalytic asymmetric aldol reaction of alpha-isothiocyanato imides to alpha-ketoesters under low ligand loading: a doubly stereocontrolled approach to cyclic thiocarbamates bearing chiral quaternary stereocenters.
Authors of publication	Jiang, Xianxing; Zhang, Gen; Fu, Dan; Cao, Yiming; Shen, Fangfang; Wang, Rui
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	7
Pages of publication	1544 - 1547
a	11.307 ± 0.004 Å
b	11.307 ± 0.004 Å
c	27.871 ± 0.01 Å
α	90°
β	90°
γ	120°
Cell volume	3085.9 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.1869
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1687
Goodness-of-fit parameter for all reflections included in the refinement	0.905
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.	1502899.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502899.cif
36851	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502899 via cif-deposit CGI script.	1502899.cif