Crystallography Open Database

Information card for entry 4105524

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Structure parameters

Formula	C16 H13 N O
Calculated formula	C16 H13 N O
SMILES	o1c(ncc1c1ccccc1)c1ccc(cc1)C
Title of publication	Regioselective Formation of 2,5-Disubstituted Oxazoles Via Copper(I)-Catalyzed Cycloaddition of Acyl Azides and 1-Alkynes
Authors of publication	Israel Cano; Eleuterio Álvarez; M. Carmen Nicasio; Pedro J. Pérez
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	191 - 193
a	5.8955 ± 0.0008 Å
b	7.4844 ± 0.001 Å
c	28.011 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1236 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0608
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4105524.cif
178801	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 4/10/55.	4105524.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105524.cif
52283	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105524 via cif-deposit CGI script.	4105524.cif