Crystallography Open Database

Information card for entry 4512228

Preview

Coordinates	4512228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 N4 O11
Calculated formula	C15 H20 N4 O11
SMILES	Oc1cc(cc(c1O)O)C(=O)O.O=C(N)c1nn(cn1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO.O
Title of publication	Pharmaceutical Cocrystals of Ribavirin with Reduced Release Rates
Authors of publication	Chen, Jia-Mei; Li, Song; Lu, Tong-Bu
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6399
a	11.0567 ± 0.0002 Å
b	7.1057 ± 0.0001 Å
c	11.4404 ± 0.0002 Å
α	90°
β	96.913 ± 0.002°
γ	90°
Cell volume	892.29 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0598
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
179669 (current)	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 4/51/22.	4512228.cif
131350	2015-02-07	cif/ Updating files of 4512227, 4512228, 4512229 Original log message: Adding full bibliography for 4512227--4512229.cif.	4512228.cif
126142	2014-11-01	cif/ Adding structures of 4512227, 4512228, 4512229 via cif-deposit CGI script.	4512228.cif