Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241016
Preview
| Coordinates | 2241016.cif |
|---|---|
| Structure factors | 2241016.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Ethnyl-2-methyl-1-phenylsulfonyl-1<i>H</i>-indole |
|---|---|
| Formula | C17 H13 N O2 S |
| Calculated formula | C17 H13 N O2 S |
| SMILES | c12ccccc1c(c(C)n2S(=O)(=O)c1ccccc1)C#C |
| Title of publication | Crystal structures of three indole derivatives: 3-ethnyl-2-methyl-1-phenylsulfonyl-1<i>H</i>-indole, 4-phenylsulfonyl-3<i>H</i>,4<i>H</i>-cyclopenta[<i>b</i>]indol-1(2<i>H</i>)-one and 1-{2-[(<i>E</i>)-2-(5-chloro-2-nitrophenyl)ethenyl]-1-phenylsulfonyl-1<i>H</i>-indol-3-yl}ethan-1-one chloroform monosolvate |
| Authors of publication | Gopinath, S.; Sethusankar, K.; Ramalingam, Bose Muthu; Mohanakrishnan, Arasambattu K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | 1036 - 1041 |
| a | 12.1786 ± 0.0005 Å |
| b | 10.2422 ± 0.0005 Å |
| c | 12.6306 ± 0.0005 Å |
| α | 90° |
| β | 113.082 ± 0.002° |
| γ | 90° |
| Cell volume | 1449.36 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.032 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0767 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241016.cif 2241016.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. |
2241016.cif 2241016.hkl |
| 153463 | 2015-08-16 | cif/ hkl/ Adding structures of 2241016, 2241017, 2241018 via cif-deposit CGI script. |
2241016.cif 2241016.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.