Crystallography Open Database

Information card for entry 4104450

Preview

Coordinates	4104450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 N4 Ni O3
Calculated formula	C28 H29 N3 Ni O3
SMILES	[Ni]123N(C(=O)C([NH]2[C@@H](c2ccccc2)C)(C)C)c2ccccc2C(=[N]3[C@@H](C)C(=O)O1)c1ccccc1
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	9.8982 ± 0.0012 Å
b	12.9223 ± 0.0016 Å
c	21.547 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2756 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0233
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0598
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	4104450.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104450.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104450.cif
29474	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 4104450 via cif-deposit CGI script.	4104450.cif