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Information card for entry 2019416
Preview
| Coordinates | 2019416.cif |
|---|---|
| Structure factors | 2019416.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5<i>RS</i>)-5-(4-Methoxyphenyl)-2-(methylsulfanyl)benzo[<i>g</i>]pyrimido[4,5-<i>b</i>]quinoline-4,6,11(3<i>H</i>,5<i>H</i>,12<i>H</i>)-trione |
|---|---|
| Formula | C23 H17 N3 O4 S |
| Calculated formula | C23 H17 N3 O4 S |
| SMILES | n1c([nH]c(=O)c2C(C3=C(C(=O)c4c(C3=O)cccc4)Nc12)c1ccc(cc1)OC)SC |
| Title of publication | (5<i>RS</i>)-5-(4-Methoxyphenyl)-2-(methylsulfanyl)benzo[<i>g</i>]pyrimido[4,5-<i>b</i>]quinoline-4,6,11(3<i>H</i>,5<i>H</i>,12<i>H</i>)-trione, with <i>Z</i>' = 3, forms a three-dimensional hydrogen-bonded framework containing five types of hydrogen bond |
| Authors of publication | Castillo, Yelder A.; Zapata, Luis F.; Trilleras, Jorge; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 50 - 54 |
| a | 11.02 ± 0.003 Å |
| b | 12.138 ± 0.005 Å |
| c | 23.139 ± 0.005 Å |
| α | 85.33 ± 0.03° |
| β | 79.56 ± 0.02° |
| γ | 74.33 ± 0.03° |
| Cell volume | 2929 ± 1.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1383 |
| Residual factor for significantly intense reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.1534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019416.cif 2019416.hkl |
| 180862 | 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 2/01/94. |
2019416.cif 2019416.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. |
2019416.cif 2019416.hkl |
| 104783 | 2014-03-11 | cif/ hkl/ Adding structures of 2019416 via cif-deposit CGI script. |
2019416.cif 2019416.hkl |
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