Crystallography Open Database

Information card for entry 1544321

Preview

Coordinates	1544321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H53 N2 Na2 O25.5 S4
Calculated formula	C28 H53 N2 Na2 O25.5 S4
SMILES	c12ccc3c4c(ccc(c14)c(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].[NH3+]CCCCCC(=[O][Na]1([OH2][Na]([O]=C(CCCCC[NH3+])O)([OH2]1)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])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	9.572 ± 0.0002 Å
b	19.0529 ± 0.0004 Å
c	22.861 ± 0.0005 Å
α	89.387 ± 0.002°
β	85.105 ± 0.002°
γ	89.819 ± 0.002°
Cell volume	4153.81 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
282761 (current)	2023-04-20	cif/1 Fixing some Z values and formulae	1544321.cif
187967	2016-11-06	cif/ Updating files of 1544319, 1544320, 1544321, 1544322, 1544323 Original log message: Adding full bibliography for 1544319--1544323.cif.	1544321.cif
187432	2016-10-20	cif/ Adding structures of 1544321 via cif-deposit CGI script.	1544321.cif