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Information card for entry 2240270
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| Coordinates | 2240270.cif |
|---|---|
| Structure factors | 2240270.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,5-Bis(4-methylbenzyl)pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione monohydrate |
|---|---|
| Formula | C20 H22 N2 O4 |
| Calculated formula | C20 H22 N2 O4 |
| SMILES | c1c(C)ccc(c1)CC1(C(=O)NC(=O)NC1=O)Cc1ccc(cc1)C.O |
| Title of publication | Crystal structure of 5,5-bis(4-methylbenzyl)pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione monohydrate |
| Authors of publication | Ravi Kiran, Bhaskarachar; Suchetan, Parameshwar Adimule; Amar, Hosamani; Vijayakumar, Giriyapura R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 19 - 21 |
| a | 13.092 ± 0.0017 Å |
| b | 19.198 ± 0.003 Å |
| c | 15.827 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3978 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1054 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240270.cif 2240270.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240270.cif 2240270.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240270.cif 2240270.hkl |
| 128705 | 2014-12-14 | cif/ hkl/ Adding structures of 2240270 via cif-deposit CGI script. |
2240270.cif 2240270.hkl |
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Users of the data should acknowledge the original authors of the
structural data.