Crystallography Open Database

Information card for entry 4027327

Preview

Coordinates	4027327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 N O3
Calculated formula	C13 H17 N O3
SMILES	c1(ccccc1OC)C(=O)C(=O)NC(C)(C)C
Title of publication	Palladium-Catalyzed Double Carbonylation Using Near Stoichiometric Carbon Monoxide: Expedient Access to Substituted 13C2-Labeled Phenethylamines
Authors of publication	Dennis U. Nielsen; Karoline Neumann; Rolf H. Taaning; Anders T. Lindhardt; Amalie Modvig; Troels Skrydstrup
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6155 - 6165
a	9.2335 ± 0.0018 Å
b	10.93 ± 0.002 Å
c	14.245 ± 0.003 Å
α	95.14 ± 0.03°
β	90.06 ± 0.03°
γ	112.38 ± 0.03°
Cell volume	1323 ± 0.5 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 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	0.0827
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178452 (current)	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.	4027327.cif
81404	2013-04-15	cif/ Adding structures of 4027327 via cif-deposit CGI script.	4027327.cif