Crystallography Open Database

Information card for entry 7219512

7219511 << 7219512 >> 7219513

Preview

Coordinates	7219512.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	lamivudine R-mandelate
Chemical name	4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one R-mandelate
Formula	C16 H19 N3 O6 S
Calculated formula	C16 H19 N3 O6 S
SMILES	O1[C@H](N2C=CC(=[NH+]C2=O)N)CS[C@@H]1CO.O=C([O-])[C@H](O)c1ccccc1
Title of publication	The Enantiopreference in the Solid State Probed in Lamivudine Crystal Forms with Mandelic Acid
Authors of publication	da Silva, Cameron Capeletti; Martins, Felipe T.
Journal of publication	RSC Adv.
Year of publication	2015
a	5.323 ± 0.0012 Å
b	17.152 ± 0.002 Å
c	19.884 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1815.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0977
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1883
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
180526 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95.	7219512.cif
131239	2015-02-06	cif/ Adding structures of 7219511, 7219512 via cif-deposit CGI script.	7219512.cif