Crystallography Open Database

Information card for entry 7219511

7219510 << 7219511 >> 7219512

Preview

Coordinates	7219511.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	S-mandelic acid cocrystal of lamivudine R-mandelate trihydrate
Chemical name	S-mandelic acid cocrystal of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one R-mandelate trihydrate
Formula	C24 H33 N3 O12 S
Calculated formula	C24 H33 N3 O12 S
SMILES	O1[C@H](N2C=CC(N)=[NH+]C2=O)CS[C@@H]1CO.OC(=O)[C@@H](O)c1ccccc1.O.O.[O-]C(=O)[C@H](O)c1ccccc1.O
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	57.018 ± 0.004 Å
b	5.1662 ± 0.0004 Å
c	9.3289 ± 0.0006 Å
α	90°
β	95.689 ± 0.004°
γ	90°
Cell volume	2734.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0996
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1921
Weighted residual factors for all reflections included in the refinement	0.2133
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7219511.cif
131239	2015-02-06	cif/ Adding structures of 7219511, 7219512 via cif-deposit CGI script.	7219511.cif