Crystallography Open Database

Information card for entry 1570213

Preview

Coordinates	1570213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 F O2
Calculated formula	C13 H13 F O2
SMILES	Fc1ccc(C23C(CC(C2)C3)C(=O)O)cc1
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	12.23 ± 0.0009 Å
b	6.3052 ± 0.0005 Å
c	14.0798 ± 0.001 Å
α	90°
β	90.886 ± 0.005°
γ	90°
Cell volume	1085.6 ± 0.14 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0897
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	1570213.cif
287150	2023-10-28	cif/ Adding structures of 1570208, 1570209, 1570210, 1570211, 1570212, 1570213 via cif-deposit CGI script.	1570213.cif