Crystallography Open Database

Information card for entry 1501943

1501942 << 1501943 >> 1501944

Preview

Coordinates	1501943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20
Calculated formula	C20 H20
SMILES	C12(c3ccccc3c3ccccc13)[C@@H](CC=C)[C@H]2CC
Title of publication	Enantioselective palladium-catalyzed carbozincation of cyclopropenes.
Authors of publication	Krämer, Katja; Leong, Paul; Lautens, Mark
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	4
Pages of publication	819 - 821
a	17.959 ± 0.002 Å
b	17.959 ± 0.002 Å
c	7.9998 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	2234.5 ± 0.4 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	2
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.1498
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.1556
Weighted residual factors for all reflections included in the refinement	0.1929
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1501943.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501943.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501943.cif
35281	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501943 via cif-deposit CGI script.	1501943.cif