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Information card for entry 2233791
Preview
| Coordinates | 2233791.cif |
|---|---|
| Structure factors | 2233791.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-3-[(Anilino)(naphthalen-2-yl)methyl]thian-4-one |
|---|---|
| Formula | C22 H21 N O S |
| Calculated formula | C22 H21 N O S |
| SMILES | S1C[C@@H](C(=O)CC1)[C@H](Nc1ccccc1)c1cc2ccccc2cc1.S1C[C@H](C(=O)CC1)[C@@H](Nc1ccccc1)c1cc2ccccc2cc1 |
| Title of publication | <i>rac</i>-3-[(Anilino)(naphthalen-2-yl)methyl]thian-4-one |
| Authors of publication | Harms, Klaus; Abaee, M. Saeed; Mojtahedi, Mohammad M.; Mesbah, A. Wahid |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o749 |
| a | 10.8049 ± 0.001 Å |
| b | 10.5497 ± 0.0015 Å |
| c | 16.4936 ± 0.0016 Å |
| α | 90° |
| β | 97.141 ± 0.008° |
| γ | 90° |
| Cell volume | 1865.5 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0702 |
| Weighted residual factors for all reflections included in the refinement | 0.0743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.785 |
| 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. |
2233791.cif 2233791.hkl |
| 181259 | 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 2/23/37. |
2233791.cif 2233791.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. |
2233791.cif 2233791.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233791.cif 2233791.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. | 2233791.cif 2233791.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233791.cif 2233791.hkl |
| 51042 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233791 via cif-deposit CGI script. |
2233791.cif |
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Users of the data should acknowledge the original authors of the
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