Crystallography Open Database

Information card for entry 4027369

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Structure parameters

Formula	C13 H15 N O4
Calculated formula	C13 H15 N O4
SMILES	C1(=NCC(=C)O1)c1cc(c(c(c1)OC)OC)OC
Title of publication	From Propargylic Amides to Functionalized Oxazoles: Domino Gold Catalysis/Oxidation by Dioxygen
Authors of publication	A. Stephen K. Hashmi; Maria Camila Blanco Jaimes; Andreas M. Schuster; Frank Rominger
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6394 - 6408
a	7.459 ± 0.004 Å
b	8.165 ± 0.004 Å
c	10.383 ± 0.005 Å
α	91.258 ± 0.011°
β	101.305 ± 0.011°
γ	96.017 ± 0.011°
Cell volume	616.1 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1154
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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.	4027369.cif
178452	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027369.cif
81451	2013-04-15	cif/ Adding structures of 4027369 via cif-deposit CGI script.	4027369.cif