Crystallography Open Database

Information card for entry 4025995

Preview

Coordinates	4025995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H31 Cl2 Cu N3
Calculated formula	C17 H31 Cl2 Cu N3
SMILES	[Cu]1(Cl)(Cl)[NH](C[C@@H]2CCC[NH]12)[C@H]1[C@]2(C([C@@H](C1)CC2)(C)C)C.C(C)#N
Title of publication	Synthesis of C1-Symmetric Chiral Secondary Diamines and Their Applications in the Asymmetric Copper(II)-Catalyzed Henry (Nitroaldol) Reactions
Authors of publication	Yirong Zhou; Junfang Dong; Fanglin Zhang; Yuefa Gong
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	588 - 600
a	10.598 ± 0.003 Å
b	12.828 ± 0.004 Å
c	14.885 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2023.6 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0439
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
178438 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59.	4025995.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025995.cif
37404	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025995 via cif-deposit CGI script.	4025995.cif