Crystallography Open Database

Information card for entry 4027151

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Structure parameters

Formula	C15 H14 N2 O3
Calculated formula	C15 H14 N2 O3
SMILES	C(=O)(NC(=O)c1ccc(cc1)OC)Nc1ccccc1
Title of publication	Palladium-Catalyzed N-Acylation of Monosubstituted Ureas Using Near-Stoichiometric Carbon Monoxide
Authors of publication	Klaus Bjerglund; Anders T. Lindhardt; Troels Skrydstrup
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3793 - 3799
a	11.7361 ± 0.0008 Å
b	6.3813 ± 0.0005 Å
c	17.5262 ± 0.0014 Å
α	90°
β	104.237 ± 0.003°
γ	90°
Cell volume	1272.25 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
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.	4027151.cif
178450	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 4/02/71.	4027151.cif
81219	2013-04-14	cif/ Adding structures of 4027151 via cif-deposit CGI script.	4027151.cif