Crystallography Open Database

Information card for entry 1570212

Preview

Coordinates	1570212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Cl2 F2 N3 O
Calculated formula	C18 H17 Cl2 F2 N3 O
SMILES	Clc1cc(C23C(NC(=O)c4cn(nc4C(F)F)C)CC(C2)C3)ccc1Cl
Title of publication	1,2-Disubstituted bicyclo[2.1.1]hexanes as saturated bioisosteres of <i>ortho</i>-substituted benzene.
Authors of publication	Denisenko, Aleksandr; Garbuz, Pavel; Makovetska, Yelyzaveta; Shablykin, Oleh; Lesyk, Dmytro; Al-Maali, Galeb; Korzh, Rodion; Sadkova, Iryna V.; Mykhailiuk, Pavel K.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	48
Pages of publication	14092 - 14099
a	10.9193 ± 0.0006 Å
b	18.5629 ± 0.0012 Å
c	9.7993 ± 0.0005 Å
α	90°
β	115.272 ± 0.003°
γ	90°
Cell volume	1796.16 ± 0.18 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
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	0.0535
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288762 (current)	2024-01-06	cif/ Updating files of 1570208, 1570209, 1570210, 1570211, 1570212, 1570213 Original log message: Adding full bibliography for 1570208--1570213.cif.	1570212.cif
287150	2023-10-28	cif/ Adding structures of 1570208, 1570209, 1570210, 1570211, 1570212, 1570213 via cif-deposit CGI script.	1570212.cif