Crystallography Open Database

Information card for entry 1544319

Preview

Coordinates	1544319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H76 N10 O20 S4
Calculated formula	C40 H76 N10 O20 S4
SMILES	S(=O)(=O)([O-])c1c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc(c(S(=O)(=O)[O-])c1)c2c34.O=C(NNC(=[NH2+])N)CCCCCCCCCC[NH3+].O.O.O.O=C(NNC(=[NH2+])N)CCCCCCCCCC[NH3+].O.O.O
Title of publication	Adaptive Encapsulation of ω-Amino Acids and Their Guanidinium-Amide Congeners.
Authors of publication	Feng, Wei-Xu; van der Lee, Arie; Legrand, Yves-Marie; Petit, Eddy; Dumitrescu, Dan; Su, Cheng-Yong; Barboiu, Mihail
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	21
Pages of publication	5556 - 5559
a	7.7136 ± 0.0004 Å
b	12.8367 ± 0.0005 Å
c	26.8813 ± 0.0011 Å
α	90°
β	92.503 ± 0.004°
γ	90°
Cell volume	2659.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1106
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.212
Weighted residual factors for all reflections included in the refinement	0.3003
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
187967 (current)	2016-11-06	cif/ Updating files of 1544319, 1544320, 1544321, 1544322, 1544323 Original log message: Adding full bibliography for 1544319--1544323.cif.	1544319.cif
187430	2016-10-20	cif/ Adding structures of 1544319 via cif-deposit CGI script.	1544319.cif