Crystallography Open Database

Information card for entry 7127358

Preview

Coordinates	7127358.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CaCl2 etiracetam Isonicotinamide
Chemical name	CaCl2 (RS)-2-(2-Oxopyrrolidin-1-yl)butanamide pyridine-4-carboxamide
Formula	C22 H36 Ca Cl2 N6 O6
Calculated formula	C22 H36 Ca Cl2 N6 O6
Title of publication	Combining API in a dual-drug ternary cocrystal approach.
Authors of publication	Song, Lixing; Robeyns, Koen; Tumanov, Nikolay; Wouters, Johan; Leyssens, Tom
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	86
Pages of publication	13229 - 13232
a	7.968 ± 0.002 Å
b	12.17 ± 0.004 Å
c	15.304 ± 0.004 Å
α	87.17 ± 0.02°
β	86.3 ± 0.02°
γ	74.76 ± 0.02°
Cell volume	1428.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1544
Residual factor for significantly intense reflections	0.0989
Weighted residual factors for significantly intense reflections	0.2139
Weighted residual factors for all reflections included in the refinement	0.2391
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
260600 (current)	2021-01-07	cif/ Updating files of 7127358, 7127359, 7127360 Original log message: Adding full bibliography for 7127358--7127360.cif.	7127358.cif
256966	2020-10-03	cif/ Adding structures of 7127358, 7127359, 7127360 via cif-deposit CGI script.	7127358.cif