Crystallography Open Database

Information card for entry 4506655

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Structure parameters

Chemical name	2-amino-4,6-dimethoxypyrimidine-Isophthalic acid
Formula	C20 H24 N6 O8
Calculated formula	C20 H24 N6 O8
SMILES	n1c(cc(nc1N)OC)OC.OC(=O)c1cccc(c1)C(=O)O.n1c(nc(cc1OC)OC)N
Title of publication	Design of Co-crystals/Salts of Aminopyrimidines and Carboxylic Acids through Recurrently Occurring Synthons
Authors of publication	Ebenezer, Samuel; Muthiah, P. Thomas
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	7
Pages of publication	3766
a	9.4556 ± 0.0002 Å
b	11.1124 ± 0.0003 Å
c	11.8799 ± 0.0003 Å
α	83.595 ± 0.002°
β	74.532 ± 0.001°
γ	66.94 ± 0.002°
Cell volume	1106.89 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0615
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4506399
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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