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Information card for entry 2241267
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| Coordinates | 2241267.cif |
|---|---|
| Structure factors | 2241267.hkl |
| Original IUCr paper | HTML |
| Common name | I |
|---|---|
| Chemical name | <i>rac</i>-3-[2,3-Bis(phenylsulfanyl)-3<i>H</i>-indol-3-yl]propanoic acid |
| Formula | C23 H19 N O2 S2 |
| Calculated formula | C23 H19 N O2 S2 |
| SMILES | S(C1=Nc2c(C1(Sc1ccccc1)CCC(=O)O)cccc2)c1ccccc1 |
| Title of publication | Crystal structure of <i>rac</i>-3-[2,3-bis(phenylsulfanyl)-3<i>H</i>-indol-3-yl]propanoic acid |
| Authors of publication | Noland, Wayland E.; Brown, Christopher D.; Bisel, Amanda M.; Schneerer, Andrew K.; Tritch, Kenneth J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1414 - 1417 |
| a | 9.6498 ± 0.0012 Å |
| b | 9.861 ± 0.0012 Å |
| c | 10.8812 ± 0.0013 Å |
| α | 87.626 ± 0.001° |
| β | 79.331 ± 0.001° |
| γ | 76.022 ± 0.001° |
| Cell volume | 987.4 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241267.cif 2241267.hkl |
| 169990 | 2015-11-04 | cif/ hkl/ Adding structures of 2241267 via cif-deposit CGI script. |
2241267.cif 2241267.hkl |
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Users of the data should acknowledge the original authors of the
structural data.