Crystallography Open Database

Information card for entry 1520068

1520067 << 1520068 >> 1520069

Preview

Coordinates	1520068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H36 Br2 N4 O2
Calculated formula	C32 H36 Br2 N4 O2
SMILES	Brc1ccc(N[C@@H](c2ccccc2)[C@H](Nc2ccc(Br)cc2)c2ccccc2)cc1.O=CN(C)C.O=CN(C)C
Title of publication	A Highly Stereoselective Metal-Free Hydrogenation of Diimines for the Synthesis of Cis-Vicinal Diamines.
Authors of publication	Zhu, Xiaxia; Du, Haifeng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	12
Pages of publication	3106 - 3109
a	10.037 ± 0.002 Å
b	8.2451 ± 0.0018 Å
c	18.991 ± 0.005 Å
α	90°
β	101.279 ± 0.002°
γ	90°
Cell volume	1541.3 ± 0.6 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
140277 (current)	2015-07-05	cif/ Updating files of 1520068 Original log message: Adding full bibliography for 1520068.cif.	1520068.cif
137514	2015-05-29	cif/ Adding structures of 1520068 via cif-deposit CGI script.	1520068.cif