Crystallography Open Database

Information card for entry 7116337

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Structure parameters

Formula	C26 H34 Br2 N2
Calculated formula	C26 H34 Br2 N2
SMILES	Brc1ccc([C@H]([C@@H](NC2CCCCC2)c2ccc(Br)cc2)NC2CCCCC2)cc1
Title of publication	Direct reductive coupling of secondary amides: chemoselective formation of vicinal diamines and vicinal amino alcohols
Authors of publication	Pei-Qiang Huang; Qi-Wei Lang; Ai-E Wang; Jian-Feng Zheng
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	1096
a	5.9858 ± 0.0005 Å
b	10.0355 ± 0.0012 Å
c	10.1711 ± 0.0012 Å
α	93.862 ± 0.01°
β	91.455 ± 0.009°
γ	96.575 ± 0.009°
Cell volume	605.25 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	7116337.cif
180277	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 7/11/63.	7116337.cif
129557	2015-01-12	cif/ Adding structures of 7116337 via cif-deposit CGI script.	7116337.cif