Crystallography Open Database

Information card for entry 4105645

Preview

Coordinates	4105645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 N2 O5 S2
Calculated formula	C27 H28 N2 O5 S2
SMILES	N(C(=O)C1=C(O)C[C@@H]([C@]([N]#[C])(C21SCCS2)C(=O)OCC)c1ccc(OC)cc1)c1ccc(cc1)C.N(C(=O)C1=C(O)C[C@H]([C@@]([N]#[C])(C21SCCS2)C(=O)OCC)c1ccc(OC)cc1)c1ccc(cc1)C
Title of publication	Double Isocyanide Cyclization: A Synthetic Strategy for Two-Carbon-Tethered Pyrrole/Oxazole Pairs
Authors of publication	Yifei Li; Xianxiu Xu; Jing Tan; Chunyu Xia; Dawei Zhang; Qun Liu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	1775 - 1777
a	15.026 ± 0.0016 Å
b	11.9842 ± 0.0013 Å
c	15.5208 ± 0.0016 Å
α	90°
β	111.297 ± 0.002°
γ	90°
Cell volume	2604 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0548
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
178802 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/56.	4105645.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105645.cif
52405	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105645 via cif-deposit CGI script.	4105645.cif