Crystallography Open Database

Information card for entry 1549683

Preview

Coordinates	1549683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H53 Cl3 N8 O5
Calculated formula	C53 H53 Cl3 N8 O5
SMILES	ClC(Cl)Cl.O=C(NC(C(=O)NC(C(=O)NC(C(=O)N[C@H]([C@@H](NC(=O)C)c1c2c3c(cc1)ccc1c3c(cc2)ccc1)c1c2c3c(cc1)ccc1c3c(cc2)ccc1)(C)C)(C)C)(C)C)C(N=N#N)(C)C
Title of publication	Bis-pyrene probes of foldamer conformation in solution and in phospholipid bilayers.
Authors of publication	Lister, Francis G. A.; Eccles, Natasha; Pike, Sarah J.; Brown, Robert A.; Whitehead, George F. S.; Raftery, James; Webb, Simon J.; Clayden, Jonathan
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	33
Pages of publication	6860 - 6870
a	9.7198 ± 0.0006 Å
b	18.6592 ± 0.0011 Å
c	14.0802 ± 0.0012 Å
α	90°
β	90.161 ± 0.007°
γ	90°
Cell volume	2553.6 ± 0.3 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0884
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1719
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228682 (current)	2019-11-17	cif/ Updating files of 1549682, 1549683, 1549684, 1549685, 1549686 Original log message: Adding full bibliography for 1549682--1549686.cif.	1549683.cif
209085	2018-07-18	cif/ Adding structures of 1549682, 1549683, 1549684, 1549685, 1549686 via cif-deposit CGI script.	1549683.cif