Crystallography Open Database

Information card for entry 4101841

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Structure parameters

Formula	C22 H20 O2
Calculated formula	C22 H20 O2
SMILES	O(Cc1ccccc1)c1ccc(cc1)C(=O)[C@H](c1ccccc1)C
Title of publication	Nickel/Bis(oxazoline)-Catalyzed Asymmetric Kumada Reactions of Alkyl Electrophiles: Cross-Couplings of Racemic α-Bromoketones
Authors of publication	Sha Lou; Gregory C. Fu
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	1264 - 1266
a	5.5286 ± 0.0002 Å
b	7.7518 ± 0.0003 Å
c	19.4144 ± 0.0006 Å
α	90°
β	91.466 ± 0.002°
γ	90°
Cell volume	831.76 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4101841.cif
178764	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/18.	4101841.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101841.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101841.cif
24660	2011-09-07	../uploads/cif-deposit/cod/cif Adding structures of 4101841 via cif-deposit CGI script.	4101841.cif