Crystallography Open Database

Information card for entry 4511545

Preview

Coordinates	4511545.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Lamivudinium hemiOxalate
Formula	C18 H24 N6 O10 S2
Calculated formula	C18 H24 N6 O10 S2
SMILES	S1C[C@H](O[C@H]1CO)N1C(=O)[NH+]=C(C=C1)N.[O-]C(=O)C(=O)[O-].S1[C@@H](O[C@H](N2C(=O)[NH+]=C(C=C2)N)C1)CO
Title of publication	Design and Preparation of a 4:1 Lamivudine‒Oxalic Acid CAB Cocrystal for Improving the Lamivudine Purification Process
Authors of publication	Perumalla, Sathyanarayana R.; Sun, Changquan C.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	8
Pages of publication	3990
a	6.6714 ± 0.0011 Å
b	9.134 ± 0.0015 Å
c	37.65 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2294.3 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.038
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
179662 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15.	4511545.cif
122822	2014-09-06	cif/ Updating files of 4511545, 4511546 Original log message: Adding full bibliography for 4511545--4511546.cif.	4511545.cif
119578	2014-07-08	cif/ Adding structures of 4511545 via cif-deposit CGI script.	4511545.cif