Crystallography Open Database

Information card for entry 7210427

Preview

Coordinates	7210427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N5 O7
Calculated formula	C12 H15 N5 O7
SMILES	OC(=O)/C=C\C(=O)[O-].O(Cn1c[nH+]c2c(=O)[nH]c(nc12)N)CCO
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	8.7526 ± 0.0008 Å
b	12.8631 ± 0.0011 Å
c	14.0334 ± 0.0014 Å
α	67.419 ± 0.009°
β	86.643 ± 0.008°
γ	74.314 ± 0.008°
Cell volume	1402.7 ± 0.3 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	0.0682
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	7210427.cif
87622	2013-08-27	cif/ Adding structures of 7210427, 7210428, 7210429 via cif-deposit CGI script.	7210427.cif