Crystallography Open Database

Information card for entry 4034180

Preview

Coordinates	4034180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C119.75 H153.5 N24 O25
Calculated formula	C119.75 H153.5 N24 O25
Title of publication	Conformational Selection in Anion Recognition: cGMP-Selective Binding by a Naphthalimide-Functionalized Amido-Amine Macrocycle.
Authors of publication	Oshchepkov, Aleksandr S.; Shumilova, Tatiana A.; Zerson, Mario; Magerle, Robert; Khrustalev, Victor N.; Kataev, Evgeny A.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	14
Pages of publication	9034 - 9043
a	14.357 ± 0.003 Å
b	15.749 ± 0.003 Å
c	30.441 ± 0.006 Å
α	84.29 ± 0.03°
β	77.01 ± 0.03°
γ	63.61 ± 0.03°
Cell volume	6008 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1506
Residual factor for significantly intense reflections	0.0909
Weighted residual factors for significantly intense reflections	0.1765
Weighted residual factors for all reflections included in the refinement	0.2044
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.9699 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
222722 (current)	2019-11-04	cif/ Adding structures of 4034180 via cif-deposit CGI script.	4034180.cif