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Information card for entry 4506402
Preview
Coordinates | 4506402.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-amino-4,6-dimethoxypyrimidine-5-chlorosalicylic acid |
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Formula | C13 H14 Cl N3 O5 |
Calculated formula | C13 H14 Cl N3 O5 |
SMILES | Clc1cc(C(=O)[O-])c(O)cc1.n1c([nH+]c(OC)cc1OC)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 | 14.4255 ± 0.0002 Å |
b | 11.6661 ± 0.0002 Å |
c | 17.4006 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2928.34 ± 0.07 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0866 |
Residual factor for significantly intense reflections | 0.0484 |
Weighted residual factors for significantly intense reflections | 0.1213 |
Weighted residual factors for all reflections included in the refinement | 0.139 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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