Crystallography Open Database

Information card for entry 2208632

2208631 << 2208632 >> 2208633

Preview

Structure parameters

Chemical name	Methyl 2,6-bis(4,6-dimethoxypyrimidin-2-yloxy)benzoate
Formula	C20 H20 N4 O8
Calculated formula	C20 H20 N4 O8
SMILES	COc1cc(nc(n1)Oc1cccc(c1C(=O)OC)Oc1nc(cc(n1)OC)OC)OC
Title of publication	Methyl 2,6-bis(4,6-dimethoxypyrimidin-2-yloxy)benzoate
Authors of publication	Yuan-Xiang Li; Yan-Ping Luo
Journal of publication	Acta Crystallographica Section E
Year of publication	2006
Journal volume	62
Journal issue	4
Pages of publication	o1323 - o1325
a	29 ± 0.03 Å
b	7.776 ± 0.007 Å
c	22.34 ± 0.02 Å
α	90°
β	122.753 ± 0.016°
γ	90°
Cell volume	4237 ± 7 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0927
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2208632.html