Crystallography Open Database

Information card for entry 1544323

Preview

Coordinates	1544323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 N10 O16 S4
Calculated formula	C30 H48 N10 O16 S4
SMILES	S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])c2c3c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(c31)cc2.O=C(NNC(=[NH2+])N)CCCCC[NH3+].O.O=C(NNC(=[NH2+])N)CCCCC[NH3+].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	7.6006 ± 0.0007 Å
b	10.2393 ± 0.0007 Å
c	12.7741 ± 0.0008 Å
α	96.042 ± 0.005°
β	101.703 ± 0.006°
γ	91.37 ± 0.006°
Cell volume	967.02 ± 0.13 Å³
Cell temperature	175 ± 2 K
Ambient diffraction temperature	175 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	1544323.cif
187434	2016-10-20	cif/ Adding structures of 1544323 via cif-deposit CGI script.	1544323.cif