Crystallography Open Database

Information card for entry 1506759

Preview

Coordinates	1506759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 N O2
Calculated formula	C19 H19 N O2
SMILES	O=N1=C2[C@H](CCc3ccccc23)[C@H](C1)c1ccc(OC)cc1.O=N1=C2[C@@H](CCc3ccccc23)[C@@H](C1)c1ccc(OC)cc1
Title of publication	Asymmetric direct vinylogous Michael reaction of activated alkenes to nitroolefins catalyzed by modified cinchona alkaloids.
Authors of publication	Xue, Dong; Chen, Ying-Chun; Wang, Qi-Wei; Cun, Ling-Feng; Zhu, Jin; Deng, Jin-Gen
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	23
Pages of publication	5293 - 5296
a	10.162 ± 0.002 Å
b	11.205 ± 0.002 Å
c	27.271 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3105.2 ± 1 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1027
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	0.847
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.	1506759.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506759.cif
50566	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506759 via cif-deposit CGI script.	1506759.cif