Crystallography Open Database

Information card for entry 1551842

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Structure parameters

Formula	C41 H53 N5 O6
Calculated formula	C41 H53 N5 O6
SMILES	O1CCCC2(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c6[nH]c2cc6)(C)C)cc5)(C)CCCOC(=O)c2nc(C1=O)ccc2)cc4)(C)C)cc3)C.OC.OC
Title of publication	Synthetic ion transporters can induce apoptosis by facilitating chloride anion transport into cells
Authors of publication	Sung-Kyun Ko; Sung Kuk Kim; Andrew Share; Vincent M. Lynch; Jinhong Park; Wan Namkung; Wim Van Rossom; Nathalie Busschaert; Philip A. Gale; Jonathan L. Sessler; Injae Shin
Journal of publication	Nature Chemistry
Year of publication	2014
Journal volume	6
Pages of publication	885 - 892
a	12.6815 ± 0.0002 Å
b	9.7814 ± 0.0002 Å
c	29.9349 ± 0.0009 Å
α	90°
β	94.805 ± 0.002°
γ	90°
Cell volume	3700.16 ± 0.15 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71075 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.	1551842.cif
216463	2019-06-21	cif/ Adding structures of 1551842 via cif-deposit CGI script.	1551842.cif