Crystallography Open Database

Information card for entry 1551446

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Structure parameters

Formula	C31 H44 Cl N7 O8
Calculated formula	C31 H44 Cl N7 O8
SMILES	O=N(=O)c1ccc(NC(=O)N[C@H]2CCC3(C(C2)C[C@H](NC(=O)Nc2ccc(N(=O)=O)cc2)CC3)C(=O)OCC)cc1.[N+](C)(C)(C)C.[Cl-]
Title of publication	Efficient, non-toxic anion transport by synthetic carriers in cells and epithelia
Authors of publication	Hongyu Li; Hennie Valkenier; Luke W. Judd; Peter R. Brotherhood; Sabir Hussain; James A. Cooper; Ondrej Jurcek; Hazel A. Sparkes; David N. Sheppard; Anthony P. Davis
Journal of publication	Nature Chemistry
Year of publication	2016
Journal volume	8
Pages of publication	24 - 32
a	12.1881 ± 0.0003 Å
b	24.5629 ± 0.0006 Å
c	12.5908 ± 0.0003 Å
α	90°
β	117.009 ± 0.002°
γ	90°
Cell volume	3358.27 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0706
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551446.cif
216014	2019-06-17	cif/ Adding structures of 1551446 via cif-deposit CGI script.	1551446.cif