Crystallography Open Database

Information card for entry 4036723

Preview

Coordinates	4036723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H36 Br2 Cl3 D N4 O4
Calculated formula	C37 H36 Br2 Cl3 D N4 O4
SMILES	Brc1cc([C@H]2[C@H](c3cc(Br)ccc3O)N[C@H](c3ccccc3)C(=O)N[C@H]3CCCC[C@@H]3NC(=O)[C@@H](c3ccccc3)N2)c(cc1)O.C([2H])(Cl)(Cl)Cl
Title of publication	Discrimination of Enantiomers of Dipeptide Derivatives with Two Chiral Centers by Tetraaza Macrocyclic Chiral Solvating Agents Using <sup>1</sup>H NMR Spectroscopy.
Authors of publication	Fang, Lixia; Lv, Caixia; Wang, Guo; Feng, Lei; Stavropoulos, Pericles; Gao, Guangpeng; Ai, Lin; Zhang, Jiaxin
Journal of publication	Organic chemistry frontiers : an international journal of organic chemistry
Year of publication	2016
Journal volume	3
Journal issue	12
Pages of publication	1716 - 1724
a	13.811 ± 0.003 Å
b	13.811 ± 0.003 Å
c	20.076 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3829.4 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
235132 (current)	2019-11-23	cif/ Adding structures of 4036721, 4036722, 4036723 via cif-deposit CGI script.	4036723.cif