Crystallography Open Database

Information card for entry 7222243

Preview

Coordinates	7222243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Cl N O5
Calculated formula	C21 H20 Cl N O5
SMILES	Clc1ccc(C(C[NH3+])CC(=O)O)cc1.O=C([O-])c1c(c2c(cc1)cccc2)O
Title of publication	Are gamma amino acids promising tools of crystal engineering? ‒ Multicomponent crystals of baclofen
Authors of publication	Báthori, Nikoletta B.; Kilinkissa, Ornella E. Y.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	43
Pages of publication	8264
a	6.6251 ± 0.0013 Å
b	34.49 ± 0.007 Å
c	8.4698 ± 0.0017 Å
α	90°
β	95.75 ± 0.03°
γ	90°
Cell volume	1925.6 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0655
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222243.cif
171060	2015-12-09	cif/ Updating files of 7222242, 7222243, 7222244, 7222245, 7222246, 7222247 Original log message: Adding full bibliography for 7222242--7222247.cif.	7222243.cif
158203	2015-09-22	cif/ Adding structures of 7222242, 7222243, 7222244, 7222245, 7222246, 7222247 via cif-deposit CGI script.	7222243.cif