Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237306
Preview
| Coordinates | 2237306.cif |
|---|---|
| Structure factors | 2237306.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Methyl-1-tosyl-1<i>H</i>-indole-2-carbaldehyde |
|---|---|
| Formula | C17 H15 N O3 S |
| Calculated formula | C17 H15 N O3 S |
| SMILES | c1(c(c2c(cccc2)n1S(=O)(=O)c1ccc(cc1)C)C)C=O |
| Title of publication | 3-Methyl-1-tosyl-1<i>H</i>-indole-2-carbaldehyde |
| Authors of publication | Pradeep, Priyamvada; Khorasani, Sanaz; de Koning, Charles B.; Fernandes, Manuel A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o219 |
| a | 8.4276 ± 0.0002 Å |
| b | 13.0126 ± 0.0003 Å |
| c | 14.2522 ± 0.0004 Å |
| α | 79.968 ± 0.002° |
| β | 79.794 ± 0.002° |
| γ | 83.505 ± 0.002° |
| Cell volume | 1509.25 ± 0.07 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 | 0.0969 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Weighted residual factors for all reflections included in the refinement | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237306.cif 2237306.hkl |
| 181295 | 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 2/23/73. |
2237306.cif 2237306.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. |
2237306.cif 2237306.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237306.cif 2237306.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237306.cif 2237306.hkl |
| 75313 | 2013-03-09 | cif/ Adding structures of 2237306 via cif-deposit CGI script. |
2237306.cif |
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.