Crystallography Open Database

Information card for entry 1503846

Preview

Coordinates	1503846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 N O
Calculated formula	C23 H23 N O
SMILES	C1(=O)[C@@]2(C[C@@H]3Cc4c(cccc4)N13)CCC/C(=C\c1ccccc1)C2.C1(=O)[C@]2(C[C@H]3Cc4c(cccc4)N13)CCC/C(=C\c1ccccc1)C2
Title of publication	Palladium-catalyzed highly diastereoselective oxidative cascade cyclization reactions.
Authors of publication	Yip, Kai-Tai; Zhu, Nian-Yong; Yang, Dan
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	9
Pages of publication	1911 - 1914
a	10.455 ± 0.002 Å
b	11.538 ± 0.002 Å
c	29.956 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3613.6 ± 1.2 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 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	0.0596
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	0.881
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.	1503846.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503846.cif
39135	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503846 via cif-deposit CGI script.	1503846.cif