Crystallography Open Database

Information card for entry 1549682

Preview

Coordinates	1549682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H72 Cl9 N7 O8
Calculated formula	C72 H72 Cl9 N7 O8
SMILES	c1(c2ccc3cccc4ccc(cc1)c2c34)CNC(=O)[C@H](Cc1c2ccc3cccc4ccc(cc1)c2c34)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
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	13.2969 ± 0.0004 Å
b	22.3943 ± 0.0005 Å
c	25.1034 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	7475.2 ± 0.3 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1603
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
228682 (current)	2019-11-17	cif/ Updating files of 1549682, 1549683, 1549684, 1549685, 1549686 Original log message: Adding full bibliography for 1549682--1549686.cif.	1549682.cif
209085	2018-07-18	cif/ Adding structures of 1549682, 1549683, 1549684, 1549685, 1549686 via cif-deposit CGI script.	1549682.cif