Crystallography Open Database

Information card for entry 1502593

Preview

Coordinates	1502593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N2 O3 S
Calculated formula	C16 H12 N2 O3 S
SMILES	S=C1N(C(=O)[C@]1(c1ccccc1)C)c1ccc(N(=O)=O)cc1
Title of publication	NHC-catalyzed enantioselective [2 + 2] and [2 + 2 + 2] cycloadditions of ketenes with isothiocyanates.
Authors of publication	Wang, Xiao-Na; Shen, Li-Tao; Ye, Song
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	24
Pages of publication	6382 - 6385
a	8.327 ± 0.002 Å
b	11.225 ± 0.003 Å
c	16.443 ± 0.005 Å
α	108.255 ± 0.005°
β	96.36 ± 0.005°
γ	91.162 ± 0.003°
Cell volume	1448.1 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	1502593.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502593.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502593.cif
35880	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502593 via cif-deposit CGI script.	1502593.cif