Crystallography Open Database

Information card for entry 7210387

Preview

Coordinates	7210387.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	lamivudine 4,5-dichloro hydrogen phthalate
Chemical name	4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one 4,5-dichloro hydrogen phthalate
Formula	C16 H15 Cl2 N3 O7 S
Calculated formula	C16 H15 Cl2 N3 O7 S
SMILES	Clc1cc(C(=O)[O-])c(cc1Cl)C(=O)O.S1[C@@H](O[C@H](N2C=CC(=[NH+]C2=O)N)C1)CO
Title of publication	Lamivudine salts with 1,2-dicarboxylic acids: A new and a rare synthon with double pairing motif fine-tuning their solubility
Authors of publication	da Silva, Cameron Capeletti; Cirqueira, Marilia de Lima; Martins, Felipe Terra
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	32
Pages of publication	6311
a	8.968 ± 0.0003 Å
b	10.388 ± 0.0004 Å
c	11.414 ± 0.0004 Å
α	99.427 ± 0.003°
β	112.791 ± 0.002°
γ	90.988 ± 0.003°
Cell volume	963.25 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
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
180434 (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 7/21/03.	7210387.cif
87611	2013-08-27	cif/ Adding structures of 7210387, 7210388 via cif-deposit CGI script.	7210387.cif