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Information card for entry 2238054
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| Coordinates | 2238054.cif |
|---|---|
| Structure factors | 2238054.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-3-(3,4-Dimethoxybenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one |
|---|---|
| Formula | C18 H17 N O3 S |
| Calculated formula | C18 H17 N O3 S |
| SMILES | COc1cc(ccc1OC)CC1=CSc2c(NC1=O)cccc2 |
| Title of publication | (<i>Z</i>)-3-(3,4-Dimethoxybenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one |
| Authors of publication | Selvakumar, R.; Bakthadoss, M.; Vijayakumar, S.; Murugavel, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o708 |
| a | 19.966 ± 0.004 Å |
| b | 10.355 ± 0.002 Å |
| c | 15.536 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3212 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1007 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
2238054.cif 2238054.hkl |
| 181302 | 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 2/23/80. |
2238054.cif 2238054.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. |
2238054.cif 2238054.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238054.cif 2238054.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238054.cif 2238054.hkl |
| 86764 | 2013-07-11 | cif/ Adding structures of 2238054 via cif-deposit CGI script. |
2238054.cif |
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Users of the data should acknowledge the original authors of the
structural data.