Crystallography Open Database

Information card for entry 4036721

Preview

Coordinates	4036721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 N4 O6
Calculated formula	C42 H50 N4 O6
SMILES	[C@H]12CCCC[C@@H]1NC(=O)[C@@H](c1ccccc1)N[C@@H](c1c(cccc1)O)[C@H](c1c(cccc1)O)N[C@H](c1ccccc1)C(=O)N2.CC(=O)C.CC(=O)C
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	9.0188 ± 0.0008 Å
b	21.1444 ± 0.0019 Å
c	10.7833 ± 0.0009 Å
α	90°
β	111.097 ± 0.002°
γ	90°
Cell volume	1918.5 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	4036721.cif