Crystallography Open Database

Information card for entry 1508008

Preview

Coordinates	1508008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 O2
Calculated formula	C15 H20 O2
SMILES	O(C)C(=O)c1ccc(cc1)[C@H]1C[C@H](CCC1)C.O(C)C(=O)c1ccc(cc1)[C@@H]1C[C@@H](CCC1)C
Title of publication	Highly diastereoselective Csp₃-Csp₂ Negishi cross-coupling with 1,2-, 1,3- and 1,4-substituted cycloalkylzinc compounds.
Authors of publication	Thaler, Tobias; Haag, Benjamin; Gavryushin, Andrei; Schober, Katrin; Hartmann, Evelyn; Gschwind, Ruth M.; Zipse, Hendrik; Mayer, Peter; Knochel, Paul
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	2
Pages of publication	125 - 130
a	15.7972 ± 0.0005 Å
b	6.3827 ± 0.0002 Å
c	26.214 ± 0.0008 Å
α	90°
β	96.5673 ± 0.0019°
γ	90°
Cell volume	2625.78 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1508008.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508008.cif
62554	2012-07-09	cif/ Adding structures of 1508008 via cif-deposit CGI script.	1508008.cif