Crystallography Open Database

Information card for entry 1570209

Preview

Coordinates	1570209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 F3 O2
Calculated formula	C14 H13 F3 O2
SMILES	FC(F)(F)c1cc(C23C(CC(C2)C3)C(=O)O)ccc1
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	7.9641 ± 0.0004 Å
b	20.6944 ± 0.0009 Å
c	8.0024 ± 0.0004 Å
α	90°
β	104.19 ± 0.003°
γ	90°
Cell volume	1278.65 ± 0.11 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
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	0.0684
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1570209.cif
287150	2023-10-28	cif/ Adding structures of 1570208, 1570209, 1570210, 1570211, 1570212, 1570213 via cif-deposit CGI script.	1570209.cif