Crystallography Open Database

Information card for entry 7150626

Preview

Coordinates	7150626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 Cl2 N3 O Zn
Calculated formula	C18 H21 Cl2 N3 O Zn
SMILES	[Zn]1(Cl)(Cl)[N]2[C@@H](C(C)(C)C)COC=2c2ccccc2[N]1=c1cccc[nH]1
Title of publication	The synthesis of new oxazoline-containing bifunctional catalysts and their application in the addition of diethylzinc to aldehydes
Authors of publication	Coeffard, Vincent; Müller-Bunz, Helge; Guiry, Patrick J.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2009
Journal volume	7
Journal issue	8
Pages of publication	1723 - 1734
a	10.4417 ± 0.0006 Å
b	11.1428 ± 0.0006 Å
c	17.018 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1980.04 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7150626.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150626.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150626.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7150626.cif