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Information card for entry 2017020
Preview
Coordinates | 2017020.cif |
---|---|
Structure factors | 2017020.hkl |
Original IUCr paper | HTML |
Chemical name | 2-amino-6-anilino-4-methoxy-5-[(E)-4-nitrobenzylideneamino]pyrimidine dimethyl sulfoxide solvate |
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Formula | C20 H22 N6 O4 S |
Calculated formula | C20 H22 N6 O4 S |
SMILES | n1c(nc(c(c1Nc1ccccc1)/N=C/c1ccc(cc1)N(=O)=O)OC)N.S(=O)(C)C |
Title of publication | Different hydrogen-bonded structures in the isomeric solvates 2-amino-6-anilino-4-methoxy-5-[(<i>E</i>)-4-nitrobenzylideneamino]pyrimidine dimethyl sulfoxide solvate and 2-amino-6-[methyl(phenyl)amino]-5-[(<i>E</i>)-4-nitrobenzylideneamino]pyrimidin-4(3<i>H</i>)-one dimethyl sulfoxide solvate |
Authors of publication | Rodríguez, Ricaurte; Nogueras, Manuel; Cobo, Justo; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 3 |
Pages of publication | o111 - o114 |
a | 8.0386 ± 0.0008 Å |
b | 10.6862 ± 0.0014 Å |
c | 12.8856 ± 0.0013 Å |
α | 71.007 ± 0.011° |
β | 74.463 ± 0.009° |
γ | 88.672 ± 0.012° |
Cell volume | 1005.9 ± 0.2 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1334 |
Residual factor for significantly intense reflections | 0.0569 |
Weighted residual factors for significantly intense reflections | 0.1188 |
Weighted residual factors for all reflections included in the refinement | 0.1544 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2017020.html
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Users of the data should acknowledge the original authors of the
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