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Information card for entry 2236067
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| Coordinates | 2236067.cif |
|---|---|
| Structure factors | 2236067.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (2-(Benzo[<i>d</i>]thiazol-2yl-methoxy)-5-chlorophenyl)(phenyl)methanone |
|---|---|
| Formula | C21 H14 Cl N O2 S |
| Calculated formula | C21 H14 Cl N O2 S |
| SMILES | s1c(nc2c1cccc2)COc1c(C(=O)c2ccccc2)cc(Cl)cc1 |
| Title of publication | (2-(Benzo[<i>d</i>]thiazol-2yl-methoxy)-5-chlorophenyl)(phenyl)methanone |
| Authors of publication | Venugopala, K. N.; Nayak, Susanta K.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3125 |
| a | 7.4598 ± 0.0003 Å |
| b | 19.3131 ± 0.0008 Å |
| c | 24.4002 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3515.4 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.076 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.194 |
| Weighted residual factors for all reflections included in the refinement | 0.1997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.295 |
| 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. |
2236067.cif 2236067.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. |
2236067.cif 2236067.hkl |
| 181282 | 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 2/23/60. |
2236067.cif 2236067.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. |
2236067.cif 2236067.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236067.cif 2236067.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. | 2236067.cif 2236067.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. |
2236067.cif 2236067.hkl |
| 69605 | 2012-12-21 | cif/ Adding structures of 2236067 via cif-deposit CGI script. |
2236067.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.