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Information card for entry 2020336
Preview
| Coordinates | 2020336.cif |
|---|---|
| Structure factors | 2020336.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-amino-5-bromo-6-methylpyrimidin-4(3<i>H</i>)-one‒2-amino-5-bromo-6-methylpyrimidin-4(1<i>H</i>)-one <i>N</i>-methylpyrrolidin-2-one monosolvate (1/1/1) |
|---|---|
| Formula | C15 H21 Br2 N7 O3 |
| Calculated formula | C15 H21 Br2 N7 O3 |
| SMILES | [nH]1c(N)nc(=O)c(Br)c1C.n1c(N)[nH]c(=O)c(Br)c1C.N1(C)C(=O)CCC1 |
| Title of publication | 6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal? |
| Authors of publication | Gerhardt, Valeska; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 84 - 93 |
| a | 11.7075 ± 0.0014 Å |
| b | 14.0308 ± 0.0011 Å |
| c | 11.8308 ± 0.0014 Å |
| α | 90° |
| β | 103.096 ± 0.01° |
| γ | 90° |
| Cell volume | 1892.8 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0712 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1363 |
| Weighted residual factors for all reflections included in the refinement | 0.1446 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181873 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020336.cif 2020336.hkl |
| 176622 | 2016-02-17 | cif/ Updating files of 2020333, 2020334, 2020335, 2020336, 2020337 Original log message: Adding full bibliography for 2020333--2020337.cif. |
2020336.cif 2020336.hkl |
| 176571 | 2016-02-17 | cif/ Updating files of 2020333, 2020334, 2020335, 2020336, 2020337 Original log message: Adding full bibliography for 2020333--2020337.cif. |
2020336.cif 2020336.hkl |
| 171737 | 2015-12-25 | cif/ hkl/ Adding structures of 2020333, 2020334, 2020335, 2020336, 2020337 via cif-deposit CGI script. |
2020336.cif 2020336.hkl |
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Users of the data should acknowledge the original authors of the
structural data.