Crystallography Open Database

Information card for entry 1504796

Preview

Coordinates	1504796.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	07094
Formula	C25 H22 N2 O3
Calculated formula	C25 H22 N2 O3
SMILES	O1C(=O)N([C@@H](C1)Cc1ccccc1)[C@H]1C(=O)N([C@H]1c1ccccc1)c1ccccc1
Title of publication	A highly stereoselective synthesis of chiral alpha-amino-beta-lactams via the Kinugasa reaction employing ynamides.
Authors of publication	Zhang, Xuejun; Hsung, Richard P.; Li, Hongyan; Zhang, Yu; Johnson, Whitney L.; Figueroa, Ruth
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	16
Pages of publication	3477 - 3479
a	12.95 ± 0.002 Å
b	5.8187 ± 0.0009 Å
c	14.737 ± 0.002 Å
α	90°
β	114.73 ± 0.003°
γ	90°
Cell volume	1008.6 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.077
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	1504796.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504796.cif
42370	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504796 via cif-deposit CGI script.	1504796.cif