Crystallography Open Database

Information card for entry 1502974

Preview

Coordinates	1502974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N O3
Calculated formula	C22 H21 N O3
SMILES	o1c(nc(c1/C=C/c1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
Title of publication	Facile synthesis of polysubstituted oxazoles via a copper-catalyzed tandem oxidative cyclization.
Authors of publication	Wan, Changfeng; Zhang, Jintang; Wang, Sujing; Fan, Jinmin; Wang, Zhiyong
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	2338 - 2341
a	6.715 ± 0.005 Å
b	17.086 ± 0.005 Å
c	16.786 ± 0.005 Å
α	90 ± 0.005°
β	95.45 ± 0.005°
γ	90 ± 0.005°
Cell volume	1917.2 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1063
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0595
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1502974.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502974.cif
36915	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502974 via cif-deposit CGI script.	1502974.cif