Crystallography Open Database

Information card for entry 4511546

Preview

Coordinates	4511546.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Lamivudinium Oxalate monohydrate
Formula	C10 H15 N3 O8 S
Calculated formula	C10 H15 N3 O8 S
SMILES	S1[C@@H](O[C@H](n2ccc(N)[nH+]c2=O)C1)CO.O=C(O)C(=O)[O-].O
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	8.6175 ± 0.0009 Å
b	24.679 ± 0.003 Å
c	13.4297 ± 0.0014 Å
α	90°
β	101.002 ± 0.001°
γ	90°
Cell volume	2803.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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.	4511546.cif
122822	2014-09-06	cif/ Updating files of 4511545, 4511546 Original log message: Adding full bibliography for 4511545--4511546.cif.	4511546.cif
119579	2014-07-08	cif/ Adding structures of 4511546 via cif-deposit CGI script.	4511546.cif