Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238964
Preview
| Coordinates | 2238964.cif |
|---|---|
| Structure factors | 2238964.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-[2-(2-Nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]propan-1-one |
|---|---|
| Formula | C25 H20 N2 O5 S |
| Calculated formula | C25 H20 N2 O5 S |
| SMILES | c12ccccc1c(c(/C=C/c1ccccc1N(=O)=O)n2S(=O)(=O)c1ccccc1)C(=O)CC |
| Title of publication | (<i>E</i>)-1-[2-(2-Nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]propan-1-one |
| Authors of publication | Kanchanadevi, J.; Anbalagan, G.; Saravanan, V.; Mohanakrishnan, A. K.; Gunasekaran, B.; Manivannan, V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o148 |
| a | 21.61 ± 0.0018 Å |
| b | 8.3072 ± 0.0007 Å |
| c | 25.898 ± 0.003 Å |
| α | 90° |
| β | 112.379 ± 0.002° |
| γ | 90° |
| Cell volume | 4299 ± 0.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0852 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238964.cif 2238964.hkl |
| 181308 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/89. |
2238964.cif 2238964.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238964.cif 2238964.hkl |
| 104796 | 2014-03-11 | cif/ hkl/ Adding structures of 2238964 via cif-deposit CGI script. |
2238964.cif 2238964.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.