Crystallography Open Database

Information card for entry 4512522

Preview

Structure parameters

Formula	C20 H32 N5 O8 P
Calculated formula	C20 H32 N5 O8 P
SMILES	P(=O)(OCOC(=O)C(C)(C)C)(OCOC(=O)C(C)(C)C)COCCn1c2ncnc(N)c2nc1
Title of publication	Expanding the Crystal Form Landscape of the Antiviral Drug Adefovir Dipivoxil
Authors of publication	Prohens, Rafel; Barbas, Rafael; Portell, Anna; Font-Bardia, Mercè; Alcobé, Xavier; Puigjaner, Cristina
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	1
Pages of publication	475
a	13.1287 ± 0.0001 Å
b	24.6784 ± 0.0003 Å
c	8.34752 ± 0.00008 Å
α	90°
β	100.658 ± 0.0005°
γ	90°
Cell volume	2657.9 ± 0.05 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor R(I) for significantly intense reflections	5.8734
Goodness-of-fit parameter for all reflections	12.7
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4512522.cif
179672	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 4/51/25.	4512522.cif
130457	2015-02-04	cif/ Updating files of 4512519, 4512520, 4512521, 4512522 Original log message: Adding full bibliography for 4512519--4512522.cif.	4512522.cif
129100	2014-12-30	cif/ Adding structures of 4512522 via cif-deposit CGI script.	4512522.cif