Crystallography Open Database

Information card for entry 7112165

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Structure parameters

Formula	C38 H40 Br4 N4 O3 S Zn
Calculated formula	C38 H40 Br4 N4 O3 S Zn
SMILES	[Zn]123([O]=S(C)C)Oc4c(C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2c(Br)cc(Br)c(N[C@H](C)c3ccccc3)c2O1)c(Br)cc(Br)c4N[C@H](C)c1ccccc1
Title of publication	Highly enantioselective hydroamination to six-membered rings by heterobimetallic catalysts
Authors of publication	Lenard Hussein; Nibadita Purkait; Mustafa Biyikal; Eugenia Tausch; Peter W. Roesky; Siegfried Blechert
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3862
a	12.0384 ± 0.0004 Å
b	13.2068 ± 0.0006 Å
c	14.0473 ± 0.0006 Å
α	111.55 ± 0.004°
β	102.22 ± 0.003°
γ	102.211 ± 0.004°
Cell volume	1924.65 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0471
Weighted residual factors for all reflections included in the refinement	0.0485
Goodness-of-fit parameter for all reflections included in the refinement	0.902
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112165.cif
180235	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112165.cif
107478	2014-03-19	cif/ Adding structures of 7112165, 7112166, 7112167 via cif-deposit CGI script.	7112165.cif