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Information card for entry 2240816
Preview
| Coordinates | 2240816.cif |
|---|---|
| Structure factors | 2240816.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Amino-4-(3-bromo-4-methoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile dimethyl sulfoxide solvate |
|---|---|
| Formula | C17 H19 Br N4 O3 S |
| Calculated formula | C17 H19 Br N4 O3 S |
| SMILES | Brc1cc(C2C(=C(Oc3n[nH]c(c23)C)N)C#N)ccc1OC.S(=O)(C)C |
| Title of publication | Crystal structure of 6-amino-4-(3-bromo-4-methoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile dimethyl sulfoxide monosolvate |
| Authors of publication | Yousuf, Sammer; Bano, Huma; Muhammad, Munira Taj; Khan, Khalid Mohammed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o453 - o454 |
| a | 13.4982 ± 0.0006 Å |
| b | 8.347 ± 0.0004 Å |
| c | 17.7173 ± 0.0008 Å |
| α | 90° |
| β | 101.51 ± 0.001° |
| γ | 90° |
| Cell volume | 1956.06 ± 0.16 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0681 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1367 |
| Weighted residual factors for all reflections included in the refinement | 0.1493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240816.cif 2240816.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240816.cif 2240816.hkl |
| 138447 | 2015-06-06 | cif/ hkl/ Adding structures of 2240816 via cif-deposit CGI script. |
2240816.cif 2240816.hkl |
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