Crystallography Open Database

Information card for entry 4506651

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Structure parameters

Chemical name	2-amino-4,6-dimethoxypyrimidine-2-methylbenzoic acid
Formula	C14 H17 N3 O4
Calculated formula	C14 H17 N3 O4
SMILES	OC(=O)c1cc(ccc1)C.O(c1nc(nc(OC)c1)N)C
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	7.5478 ± 0.0002 Å
b	7.8842 ± 0.0002 Å
c	13.4987 ± 0.0003 Å
α	88.995 ± 0.002°
β	75.052 ± 0.002°
γ	73.045 ± 0.002°
Cell volume	740.92 ± 0.03 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	0.1592
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.1883
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4506395
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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