Crystallography Open Database

Information card for entry 4104448

Preview

Coordinates	4104448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H33 Cl2 N3 Ni O3
Calculated formula	C34 H33 Cl2 N3 Ni O3
SMILES	[Ni]123[N](=C(c4c(N3C(=O)C([NH]2[C@@H](c2ccccc2)C)(C)C)cccc4)c2ccccc2)[C@@H](c2ccccc2)C(=O)O1.ClCCl
Title of publication	Resolution/Deracemization of Chiral α-Amino Acids Using Resolving Reagents with Flexible Stereogenic Centers
Authors of publication	Vadim A. Soloshonok; Trevor K. Ellis; Hisanori Ueki; Taizo Ono
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	7208 - 7209
a	11.0868 ± 0.0016 Å
b	10.1911 ± 0.0014 Å
c	13.851 ± 0.002 Å
α	90°
β	102.926 ± 0.005°
γ	90°
Cell volume	1525.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
178790 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/44.	4104448.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104448.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104448.cif
29472	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 4104448 via cif-deposit CGI script.	4104448.cif