Crystallography Open Database

Information card for entry 1504740

Preview

Coordinates	1504740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O4
Calculated formula	C16 H17 N O4
SMILES	O=C1N(C(=O)c2c1cccc2)C(=C\CCC)/C(=O)OCC
Title of publication	A convenient synthesis and the asymmetric hydrogenation of N-phthaloyl dehydroamino acid esters.
Authors of publication	Chen, Jian; Liu, Qiang; Zhang, Weicheng; Spinella, Stephen; Lei, Aiwen; Zhang, Xumu
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	14
Pages of publication	3033 - 3036
a	24.1585 ± 0.0017 Å
b	9.1995 ± 0.0007 Å
c	15.4967 ± 0.0011 Å
α	90°
β	120.19 ± 0.002°
γ	90°
Cell volume	2976.9 ± 0.4 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	0.0509
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504740.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504740.cif
42329	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504738, 1504739, 1504740 via cif-deposit CGI script.	1504740.cif