Crystallography Open Database

Information card for entry 1553252

Preview

Coordinates	1553252.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H63 N7 O9
Calculated formula	C41 H63 N7 O9
SMILES	O=C1N[C@H](C(=O)N[C@H]([C@H](N2[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H]1Cc1ccccc1)CC(C)C)CO)CCC2)C(=O)NC(C)(C)C)C)Cc1ccccc1.O.OC
Title of publication	Passive Membrane Permeability of Macrocycles Can Be Controlled by Exocyclic Amide Bonds.
Authors of publication	Hickey, Jennifer L.; Zaretsky, Serge; St Denis, Megan A.; Kumar Chakka, Sai; Morshed, M. Monzur; Scully, Conor C. G.; Roughton, Andrew L.; Yudin, Andrei K.
Journal of publication	Journal of medicinal chemistry
Year of publication	2016
Journal volume	59
Journal issue	11
Pages of publication	5368 - 5376
a	13.1244 ± 0.001 Å
b	13.601 ± 0.0009 Å
c	48.964 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8740.3 ± 1 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	4
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	0.0352
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234009 (current)	2019-11-23	cif/ Adding structures of 1553252 via cif-deposit CGI script.	1553252.cif