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Information card for entry 2240476
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| Coordinates | 2240476.cif |
|---|---|
| Structure factors | 2240476.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Mesityl-1-[(pyridin-2-yl)methyl]-3,4,5,6-tetrahydropyrimidin-1-ium bromide monohydrate |
|---|---|
| Formula | C19 H26 Br N3 O |
| Calculated formula | C19 H26 Br N3 O |
| SMILES | [Br-].O.n1ccccc1CN1CCC[N+](=C1)c1c(cc(cc1C)C)C |
| Title of publication | Crystal structure of 3-mesityl-1-[(pyridin-2-yl)methyl]-3,4,5,6-tetrahydropyrimidin-1-ium bromide monohydrate |
| Authors of publication | Quo, Qi; Yang, Liangru; Mao, Pu; Xiao, Yongmei; Yuan, Jinwei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o224 |
| a | 15.5868 ± 0.0005 Å |
| b | 14.6323 ± 0.0004 Å |
| c | 17.0439 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3887.2 ± 0.2 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 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 | 0.0923 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1152 |
| Weighted residual factors for all reflections included in the refinement | 0.1341 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240476.cif 2240476.hkl |
| 181324 | 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 2/24/04. |
2240476.cif 2240476.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. |
2240476.cif 2240476.hkl |
| 132707 | 2015-03-04 | cif/ hkl/ Adding structures of 2240476 via cif-deposit CGI script. |
2240476.cif 2240476.hkl |
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