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Information card for entry 1542530
Preview
| Coordinates | 1542530.cif |
|---|---|
| Structure factors | 1542530.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-[2,4-Dihydroxy-5-(5-hydroxy-2,4,6-trioxo-1,3-diazinan-5-yl)-3-methoxyphenyl]-5-hydroxy-1,3-diazinane-2,4,6-trione pentahydrate |
|---|---|
| Formula | C15 H22 N4 O16 |
| Calculated formula | C15 H22 N4 O16 |
| SMILES | Oc1c(cc(c(O)c1OC)C1(O)C(=O)NC(=O)NC1=O)C1(O)C(=O)NC(=O)NC1=O.O.O.O.O.O |
| Title of publication | 5-[2,4-Dihydroxy-5-(5-hydroxy-2,4,6-trioxo-3,5-dihydro-1<i>H</i>-pyrimidin-5-yl)-3-methoxyphenyl]-5-hydroxy-3,5-dihydro-1<i>H</i>-pyrimidine-2,4,6-trione pentahydrate |
| Authors of publication | Bengiat, Ravell; Klein, Asne; Gil, Maayan; Bogoslavsky, Benny; Cohen, Shmuel; Yardeni, Guy; Zilbermann, Israel; Almog, Joseph |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 2 |
| Pages of publication | x160261 |
| a | 9.4495 ± 0.0006 Å |
| b | 10.0608 ± 0.0006 Å |
| c | 12.3484 ± 0.0008 Å |
| α | 109.133 ± 0.001° |
| β | 91.964 ± 0.001° |
| γ | 106.201 ± 0.001° |
| Cell volume | 1054.79 ± 0.11 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542530.cif 1542530.hkl |
| 176771 | 2016-02-20 | cif/ hkl/ Adding structures of 1542530 via cif-deposit CGI script. |
1542530.cif 1542530.hkl |
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