Crystallography Open Database

Information card for entry 1570210

Preview

Coordinates	1570210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H9 Cl N O
Calculated formula	C9 H9 Cl N O
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	18.3768 ± 0.0013 Å
b	6.9898 ± 0.0004 Å
c	27.6891 ± 0.0017 Å
α	90°
β	103.554 ± 0.007°
γ	90°
Cell volume	3457.6 ± 0.4 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1055
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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.	1570210.cif
287150	2023-10-28	cif/ Adding structures of 1570208, 1570209, 1570210, 1570211, 1570212, 1570213 via cif-deposit CGI script.	1570210.cif