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Information card for entry 2019536
Preview
| Coordinates | 2019536.cif |
|---|---|
| Structure factors | 2019536.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (8<i>RS</i>)-4-Amino-6-(4-chlorophenyl)-8-(2,4-dichlorothiazol-5-yl)-8,9-dihydro-7<i>H</i>-pyrimido[4,5-<i>b</i>][1,4]diazepine <i>N</i>,<i>N</i>-dimethylformamide monosolvate |
|---|---|
| Formula | C19 H18 Cl3 N7 O S |
| Calculated formula | C19 H18 Cl3 N7 O S |
| SMILES | n1cnc(c2N=C(CC(Nc12)c1sc(nc1Cl)Cl)c1ccc(Cl)cc1)N.N(C=O)(C)C |
| Title of publication | (8<i>RS</i>)-4-Amino-6-(4-chlorophenyl)-8-(2,4-dichlorothiazol-5-yl)-8,9-dihydro-7<i>H</i>-pyrimido[4,5-<i>b</i>][1,4]diazepine <i>N</i>,<i>N</i>-dimethylformamide monosolvate: sheets built from N—H···N and C—H···O hydrogen bonds |
| Authors of publication | Ramírez, Juan; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 536 - 540 |
| a | 9.2934 ± 0.0006 Å |
| b | 10.968 ± 0.001 Å |
| c | 11.7071 ± 0.001 Å |
| α | 69.61 ± 0.008° |
| β | 87.45 ± 0.006° |
| γ | 74.688 ± 0.006° |
| Cell volume | 1077.34 ± 0.17 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.075 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019536.cif 2019536.hkl |
| 181865 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019536.cif 2019536.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019536.cif 2019536.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019536.cif 2019536.hkl |
| 119342 | 2014-07-05 | cif/ Updating files of 2019536 Original log message: Adding full bibliography for 2019536.cif. |
2019536.cif 2019536.hkl |
| 113041 | 2014-05-08 | cif/ hkl/ Adding structures of 2019536 via cif-deposit CGI script. |
2019536.cif 2019536.hkl |
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Users of the data should acknowledge the original authors of the
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