Crystallography Open Database

Information card for entry 1544320

Preview

Structure parameters

Formula	C30 H54 N10 O17 S4
Calculated formula	C30 H54 N10 O17 S4
SMILES	S(=O)(=O)([O-])c1c2c3c(c(S(=O)(=O)[O-])c1)ccc1c3c(cc2)c(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].O.OC(=O)CCCCCCCCCC[NH3+].O.O.NC(=[NH2+])N.[NH2+]=C(N)N.NC(=[NH2+])N
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	18.5465 ± 0.0008 Å
b	16.3492 ± 0.0007 Å
c	28.7869 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	8728.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0884
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544320.cif
187967	2016-11-06	cif/ Updating files of 1544319, 1544320, 1544321, 1544322, 1544323 Original log message: Adding full bibliography for 1544319--1544323.cif.	1544320.cif
187431	2016-10-20	cif/ Adding structures of 1544320 via cif-deposit CGI script.	1544320.cif