Crystallography Open Database

Information card for entry 4509762

Preview

Coordinates	4509762.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one maleate
Formula	C12 H15 N3 O7 S
Calculated formula	C12 H15 N3 O7 S
SMILES	S1[C@@H](O[C@H](N2C(=O)[NH+]=C(C=C2)N)C1)CO.[O-]C(=O)/C=C\C(=O)O
Title of publication	Crystal Engineering of an Anti-HIV Drug Based on the Recognition of Assembling Molecular Frameworks
Authors of publication	Martins, Felipe T.; Paparidis, Nikolas; Doriguetto, Antônio C.; Ellena, Javier
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	12
Pages of publication	5283
a	5.4584 ± 0.0003 Å
b	12.8761 ± 0.0008 Å
c	21.8161 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1533.3 ± 0.16 Å³
Cell temperature	298 ± 1 K
Ambient diffraction temperature	298 ± 1 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	0.1094
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
179633 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/97.	4509762.cif
97480	2014-01-29	cif/ Adding structures of 4509762, 4509763 via cif-deposit CGI script.	4509762.cif