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Information card for entry 2236248
Preview
| Coordinates | 2236248.cif |
|---|---|
| Structure factors | 2236248.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>Z</i>)-2-Benzylidenebenzo[<i>d</i>]thiazolo[3,2-<i>a</i>]imidazol- 3(2<i>H</i>)-one |
|---|---|
| Formula | C16 H10 N2 O S |
| Calculated formula | C16 H10 N2 O S |
| SMILES | S1/C(C(=O)N2C1=Nc1ccccc21)=C\c1ccccc1 |
| Title of publication | (<i>Z</i>)-2-Benzylidenebenzo[<i>d</i>]thiazolo[3,2-<i>a</i>]imidazol-3(2<i>H</i>)-one |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Abdel-Aziz, Hatem A.; Ghabbour, Hazem A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2705 |
| a | 12.1721 ± 0.0005 Å |
| b | 7.7697 ± 0.0003 Å |
| c | 27.22 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2574.29 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.1269 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2236248.cif 2236248.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. |
2236248.cif 2236248.hkl |
| 181284 | 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 2/23/62. |
2236248.cif 2236248.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. |
2236248.cif 2236248.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236248.cif 2236248.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. | 2236248.cif 2236248.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236248.cif 2236248.hkl |
| 69817 | 2012-12-21 | cif/ Adding structures of 2236248 via cif-deposit CGI script. |
2236248.cif |
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Users of the data should acknowledge the original authors of the
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