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Information card for entry 2237685
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| Coordinates | 2237685.cif |
|---|---|
| Structure factors | 2237685.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride |
|---|---|
| Formula | C19 H18 Br Cl2 N3 O2 |
| Calculated formula | C19 H18 Br Cl2 N3 O2 |
| SMILES | Brc1ccc([NH+]=C2NC(C(=C(N2)C)C(=O)OC)c2ccc(Cl)cc2)cc1.[Cl-] |
| Title of publication | 2-(4-Bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride |
| Authors of publication | Venugopala, K. N.; Nayak, Susanta K.; Odhav, Bharti |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o518 - o519 |
| a | 13.2691 ± 0.0015 Å |
| b | 11.0965 ± 0.0012 Å |
| c | 14.9545 ± 0.0017 Å |
| α | 90° |
| β | 114.181 ± 0.003° |
| γ | 90° |
| Cell volume | 2008.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0911 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181298 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/76. |
2237685.cif 2237685.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237685.cif 2237685.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237685.cif 2237685.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237685.cif 2237685.hkl |
| 85436 | 2013-05-07 | cif/ Adding structures of 2237685 via cif-deposit CGI script. |
2237685.cif |
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Users of the data should acknowledge the original authors of the
structural data.