Crystallography Open Database

Information card for entry 1504295

Preview

Coordinates	1504295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16.5 H19 Cl3 N2 O Pd
Calculated formula	C16.5 H19 Cl3 N2 O Pd
SMILES	c12ccccc1ccc1C3=[N]([Pd](Cl)(Cl)[n]21)[C@H](CO3)C(C)(C)C.C(Cl)Cl
Title of publication	Pd(II)/(t)Bu-quinolineoxazoline: an air-stable and modular chiral catalyst system for enantioselective oxidative cascade cyclization.
Authors of publication	He, Wei; Yip, Kai-Tai; Zhu, Nian-Yong; Yang, Dan
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	24
Pages of publication	5626 - 5628
a	9.712 ± 0.002 Å
b	20.705 ± 0.004 Å
c	9.816 ± 0.002 Å
α	90°
β	108.77 ± 0.02°
γ	90°
Cell volume	1868.9 ± 0.7 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504295.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504295.cif
39580	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504295 via cif-deposit CGI script.	1504295.cif