Crystallography Open Database

Information card for entry 7210428

Preview

Coordinates	7210428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 N5 O7
Calculated formula	C13 H19 N5 O7
SMILES	O=C(O)CCCC(=O)O.O(CCO)Cn1c2nc([nH]c(=O)c2nc1)N
Title of publication	Simultaneously enhancing the solubility and permeability of acyclovir by crystal engineering approach
Authors of publication	Yan, Yan; Chen, Jia-Mei; Lu, Tong-Bu
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	33
Pages of publication	6457
a	8.1849 ± 0.001 Å
b	8.8476 ± 0.0009 Å
c	11.6567 ± 0.0012 Å
α	70.21 ± 0.009°
β	86.985 ± 0.009°
γ	80.948 ± 0.009°
Cell volume	784.39 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
180435 (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 7/21/04.	7210428.cif
87622	2013-08-27	cif/ Adding structures of 7210427, 7210428, 7210429 via cif-deposit CGI script.	7210428.cif