Crystallography Open Database

Information card for entry 7241622

Preview

Coordinates	7241622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H33 Cl2 N3 O5
Calculated formula	C26 H33 Cl2 N3 O5
SMILES	n1ccc(cc1)C.O.Clc1ccc(cc1)C(CC(=O)[O-])C[NH3+].Clc1ccc(cc1)C(CC(=O)[O-])C[NH3+]
Title of publication	Multicomponent crystals of baclofen with acids and bases—conformational flexibility and synthon versatility
Authors of publication	Malapile, Ramokone Junia; Nyamayaro, Kudzanai; Nassimbeni, Luigi R.; Báthori, Nikoletta B.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	1
Pages of publication	91 - 99
a	5.9277 ± 0.0012 Å
b	12.15 ± 0.002 Å
c	19.491 ± 0.004 Å
α	88.49 ± 0.03°
β	86.58 ± 0.03°
γ	77.1 ± 0.03°
Cell volume	1365.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
261598 (current)	2021-02-05	cif/ Updating files of 7241617, 7241618, 7241619, 7241620, 7241621, 7241622, 7241623 Original log message: Adding full bibliography for 7241617--7241623.cif.	7241622.cif
259327	2020-11-29	cif/ Adding structures of 7241617, 7241618, 7241619, 7241620, 7241621, 7241622, 7241623 via cif-deposit CGI script.	7241622.cif