Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231210
Preview
| Coordinates | 2231210.cif |
|---|---|
| Structure factors | 2231210.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Benzyl-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one |
|---|---|
| Formula | C17 H13 N O S2 |
| Calculated formula | C17 H13 N O S2 |
| SMILES | S1C(=C\c2ccccc2)/C(=O)N(C1=S)Cc1ccccc1 |
| Title of publication | 3-Benzyl-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one |
| Authors of publication | Shahwar, Durre; Raza, Muhammad Asam; Aslam, Saherish; Mehmood, Sumbal; Tariq, Sidra; Asiri, Abdullah M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2083 |
| a | 6.3152 ± 0.0002 Å |
| b | 10.8168 ± 0.0003 Å |
| c | 11.4545 ± 0.0003 Å |
| α | 84.115 ± 0.0009° |
| β | 77.6 ± 0.0009° |
| γ | 76.177 ± 0.0009° |
| Cell volume | 740.99 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0468 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.1014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
2231210.cif 2231210.hkl |
| 181234 | 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 2/23/12. |
2231210.cif 2231210.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. |
2231210.cif 2231210.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2231210.cif 2231210.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231210.cif 2231210.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. | 2231210.cif 2231210.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231210.cif 2231210.hkl |
| 27123 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231210 via cif-deposit CGI script. |
2231210.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.