Crystallography Open Database

Information card for entry 4119553

4119552 << 4119553 >> 4119554

Preview

Coordinates	4119553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 N2 O2
Calculated formula	C17 H20 N2 O2
SMILES	O=C(N1C2C(=C(C(=O)CC2)c2ccccc2)CC1)N(C)C
Title of publication	Directing Group Enhanced Carbonylative Ring Expansions of Amino-Substituted Cyclopropanes: Rhodium-Catalyzed Multicomponent Synthesis of N-Heterobicyclic Enones
Authors of publication	Megan H. Shaw; Ekaterina Y. Melikhova; Daniel P. Kloer; William G. Whittingham; John F. Bower
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	4992 - 4995
a	11.3128 ± 0.0004 Å
b	10.1697 ± 0.0004 Å
c	12.9898 ± 0.0005 Å
α	90°
β	102.653 ± 0.002°
γ	90°
Cell volume	1458.15 ± 0.1 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	0.044
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
178966 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95.	4119553.cif
103712	2014-03-06	cif/ Adding structures of 4119553 via cif-deposit CGI script.	4119553.cif