Crystallography Open Database

Information card for entry 1551341

Preview

Coordinates	1551341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C127 H128 Cl0 N20 O24
Calculated formula	C127 H128 N20 O24
SMILES	C(=O)(Nc1cccc2c1nc(C(=O)Nc1cccc3c1nc(C(=O)NNC(=O)c1c(OCC(C)C)cc(C(=O)NNC(=O)c4cc(OCC(C)C)c5c(n4)c(NC(=O)c4nc6c(NC(=O)c7cc(c8cccc(NC(=O)c9nc%10c(c(OCC(C)C)c9)cccc%10N(=O)=O)c8n7)O)cccc6c(OCC(C)C)c4)ccc5)c(c1)OCC(C)C)cc3OCC(C)C)cc2OCC(C)C)c1cc(c2c(n1)c(NC(=O)c1nc3c(c(OCC(C)C)c1)cccc3N(=O)=O)ccc2)O.Cc1ccccc1
Title of publication	Designing cooperatively folded abiotic uni- and multimolecular helix bundles
Authors of publication	Soumen De; Bo Chi; Thierry Granier; Ting Qi; Victor Maurizot; Ivan Huc
Journal of publication	Nature Chemistry
Year of publication	2018
Journal volume	10
Pages of publication	51 - 57
a	17.041 ± 0.003 Å
b	52.198 ± 0.01 Å
c	14.911 ± 0.003 Å
α	90°
β	106.91 ± 0.03°
γ	90°
Cell volume	12690 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.2592
Residual factor for significantly intense reflections	0.1297
Weighted residual factors for significantly intense reflections	0.2556
Weighted residual factors for all reflections included in the refinement	0.2888
Goodness-of-fit parameter for all reflections included in the refinement	1.311
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
215838 (current)	2019-06-11	cif/ Adding structures of 1551341 via cif-deposit CGI script.	1551341.cif