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Information card for entry 1549348
Preview
| Coordinates | 1549348.cif |
|---|---|
| Structure factors | 1549348.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(4-methoxyphenyl)acetamide |
|---|---|
| Formula | C13 H15 N5 O2 S |
| Calculated formula | C13 H15 N5 O2 S |
| SMILES | COc1ccc(cc1)NC(=O)CSc1nc(cc(N)n1)N |
| Title of publication | 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(4-methoxyphenyl)acetamide |
| Authors of publication | Choudhury, Manisha; Viswanathan, Vijayan; Timiri, Ajay Kumar; Sinha, Barij Nayan; Jeyaprakash, Venkatesan; Velmurugan, Devadasan |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | x180600 |
| a | 18.2763 ± 0.0006 Å |
| b | 7.5909 ± 0.0002 Å |
| c | 20.0571 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2782.59 ± 0.14 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 | 0.086 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207579 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 1549348 via cif-deposit CGI script. |
1549348.cif 1549348.hkl |
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Users of the data should acknowledge the original authors of the
structural data.