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Information card for entry 2236796
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| Coordinates | 2236796.cif |
|---|---|
| Structure factors | 2236796.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl (<i>E</i>)-2-[(3-chloro-4-cyanophenyl)imino]-4-(4-chlorophenyl)- 6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
|---|---|
| Formula | C20 H16 Cl2 N4 O2 |
| Calculated formula | C20 H16 Cl2 N4 O2 |
| SMILES | COC(=O)C1=C(C)N/C(=N/c2ccc(c(c2)Cl)C#N)/NC1c1ccc(cc1)Cl |
| Title of publication | Methyl (<i>E</i>)-2-[(3-chloro-4-cyanophenyl)imino]-4-(4-chlorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
| Authors of publication | Venugopala, K. N.; Nayak, Susanta K.; Odhav, Bharti |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2977 - o2978 |
| a | 11.905 ± 0.008 Å |
| b | 13.729 ± 0.009 Å |
| c | 12.782 ± 0.008 Å |
| α | 90° |
| β | 108.366 ± 0.014° |
| γ | 90° |
| Cell volume | 1983 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236796.cif 2236796.hkl |
| 181289 | 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 2/23/67. |
2236796.cif 2236796.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. |
2236796.cif 2236796.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236796.cif 2236796.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236796.cif 2236796.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236796.cif 2236796.hkl |
| 70405 | 2012-12-21 | cif/ Adding structures of 2236796 via cif-deposit CGI script. |
2236796.cif |
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Users of the data should acknowledge the original authors of the
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