Crystallography Open Database

Information card for entry 4107882

Preview

Coordinates	4107882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 N2 O2
Calculated formula	C17 H24 N2 O2
SMILES	O=C1N(C(=O)C(N1C(C)(C)C)c1ccccc1)C(C)(C)C
Title of publication	A Cu(I)-Catalyzed C-H α-Amination of Esters. Direct Synthesis of Hydantoins
Authors of publication	Baoguo Zhao; Haifeng Du; Yian Shi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	7220 - 7221
a	15.2815 ± 0.0003 Å
b	10.8506 ± 0.0002 Å
c	20.2006 ± 0.0003 Å
α	90°
β	104.951 ± 0.001°
γ	90°
Cell volume	3236.14 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178824 (current)	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 4/10/78.	4107882.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107882.cif
56207	2012-05-09	cif/ Adding structures of 4107882 via cif-deposit CGI script.	4107882.cif