Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231659
Preview
| Coordinates | 2231659.cif |
|---|---|
| Structure factors | 2231659.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Ethyl <i>N</i>-[4-(3-methyl-4,5-dihydrobenzo[<i>g</i>]indazol- 1-yl}phenylsulfonyl]thiocarbamate ethanol monosolvate |
|---|---|
| Formula | C23 H27 N3 O4 S2 |
| Calculated formula | C23 H27 N3 O4 S2 |
| SMILES | S(=O)(=O)(NC(=S)OCC)c1ccc(n2nc(C)c3CCc4ccccc4c23)cc1.OCC |
| Title of publication | Ethyl <i>N</i>-[4-(3-methyl-4,5-dihydrobenzo[<i>g</i>]indazol-1-yl)phenylsulfonyl]thiocarbamate ethanol monosolvate |
| Authors of publication | Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2450 |
| a | 22.673 ± 0.002 Å |
| b | 12.5563 ± 0.0008 Å |
| c | 17.3831 ± 0.0017 Å |
| α | 90° |
| β | 110.41 ± 0.011° |
| γ | 90° |
| Cell volume | 4638.1 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1793 |
| Residual factor for significantly intense reflections | 0.0865 |
| Weighted residual factors for significantly intense reflections | 0.1839 |
| Weighted residual factors for all reflections included in the refinement | 0.2609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231659.cif 2231659.hkl |
| 201979 | 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. |
2231659.cif 2231659.hkl |
| 181238 | 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 2/23/16. |
2231659.cif 2231659.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. |
2231659.cif 2231659.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231659.cif 2231659.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. | 2231659.cif 2231659.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231659.cif 2231659.hkl |
| 27790 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231659 via cif-deposit CGI script. |
2231659.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.