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Information card for entry 1545502
Preview
| Coordinates | 1545502.cif |
|---|---|
| Structure factors | 1545502.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-[(3-Bromo-1-phenylsulfonyl-1<i>H</i>-indol-2-yl)methyl]-4-fluoroaniline |
|---|---|
| Formula | C21 H16 Br F N2 O2 S |
| Calculated formula | C21 H16 Br F N2 O2 S |
| SMILES | c1(ccc(cc1)NCc1c(c2c(cccc2)n1S(=O)(=O)c1ccccc1)Br)F |
| Title of publication | <i>N</i>-[(3-Bromo-1-phenylsulfonyl-1<i>H</i>-indol-2-yl)methyl]-4-fluoroaniline |
| Authors of publication | Yadav, C. Suresh; Viswanathan, Vijayan; Kannadasan, Sathananthan; Velmurugan, Devadasan |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 2 |
| Pages of publication | x170147 |
| a | 8.1732 ± 0.0005 Å |
| b | 10.5828 ± 0.0007 Å |
| c | 12.1781 ± 0.0008 Å |
| α | 113.699 ± 0.001° |
| β | 94.617 ± 0.001° |
| γ | 99.203 ± 0.001° |
| Cell volume | 939.81 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193966 (current) | 2017-03-05 | cif/ hkl/ Adding structures of 1545502 via cif-deposit CGI script. |
1545502.cif 1545502.hkl |
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Users of the data should acknowledge the original authors of the
structural data.