Crystallography Open Database

Information card for entry 1502594

Preview

Coordinates	1502594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 N2 O4 S
Calculated formula	C27 H24 N2 O4 S
SMILES	S1C(=C(\c2ccccc2)CC)\OC(=O)[C@@](c2ccccc2)(C\1=N\c1ccc(N(=O)=O)cc1)CC
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	7.6443 ± 0.0015 Å
b	9.925 ± 0.002 Å
c	31.114 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2360.6 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	1502594.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502594.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502594.cif
35881	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502594 via cif-deposit CGI script.	1502594.cif