Crystallography Open Database

Information card for entry 2238708

Preview

Coordinates	2238708.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-6(5<i>H</i>)-one dihydrate
Formula	C15 H16 N4 O6
Calculated formula	C15 H16 N4 O6
SMILES	O(c1c(Oc2c(=O)[nH]c(nc2O)c2ncccn2)cccc1)C.O.O
Title of publication	4-Hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-6(5<i>H</i>)-one dihydrate
Authors of publication	Yamuna, Thammarse S.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H.S.; Kaur, Manpreet
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1707 - o1708
a	9.5817 ± 0.0003 Å
b	13.9439 ± 0.0003 Å
c	12.4804 ± 0.0004 Å
α	90°
β	109.832 ± 0.003°
γ	90°
Cell volume	1568.57 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238708.cif
171761	2015-12-30	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2.	2238708.cif
91098	2013-12-09	cif/ Adding structures of 2238708 via cif-deposit CGI script.	2238708.cif