Crystallography Open Database

Information card for entry 7127360

Preview

Coordinates	7127360.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CaCl2 Levetiracetam Isonicotinamide
Chemical name	CaCl2 (S)-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	7.9303 ± 0.00011 Å
b	15.1768 ± 0.0002 Å
c	23.7226 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2855.17 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
260600 (current)	2021-01-07	cif/ Updating files of 7127358, 7127359, 7127360 Original log message: Adding full bibliography for 7127358--7127360.cif.	7127360.cif
256966	2020-10-03	cif/ Adding structures of 7127358, 7127359, 7127360 via cif-deposit CGI script.	7127360.cif