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Information card for entry 1543371
Preview
| Coordinates | 1543371.cif |
|---|---|
| Structure factors | 1543371.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-(3',6'-Dihydroxy-3-oxo-3<i>H</i>-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-3-[4-({4-[1-(4-fluorophenyl)-1<i>H</i>-imidazol-5-yl]pyridin-2-yl}amino)phenyl]thiourea; methanol |
|---|---|
| Formula | C42 H31 F N6 O6 S |
| Calculated formula | C42 H31 F N6 O6 S |
| SMILES | S=C(Nc1cc2C(=O)OC3(c4c(Oc5c3ccc(O)c5)cc(O)cc4)c2cc1)Nc1ccc(Nc2nccc(c2)c2n(cnc2)c2ccc(F)cc2)cc1.OC |
| Title of publication | 1-(3',6'-Dihydroxy-3-oxo-3<i>H</i>-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-3-[4-({4-[1-(4-fluorophenyl)-1<i>H</i>-imidazol-5-yl]pyridin-2-yl}amino)phenyl]thiourea methanol monosolvate |
| Authors of publication | Ansideri, Francesco; Schollmeyer, Dieter; Koch, Pierre |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160840 |
| a | 15.1825 ± 0.0008 Å |
| b | 17.7557 ± 0.0007 Å |
| c | 26.2236 ± 0.0013 Å |
| α | 90° |
| β | 92.283 ± 0.004° |
| γ | 90° |
| Cell volume | 7063.6 ± 0.6 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1938 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1618 |
| Weighted residual factors for all reflections included in the refinement | 0.2397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.918 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183134 (current) | 2016-05-28 | cif/ hkl/ Adding structures of 1543371 via cif-deposit CGI script. |
1543371.cif 1543371.hkl |
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