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Information card for entry 2235372
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| Coordinates | 2235372.cif |
|---|---|
| Structure factors | 2235372.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>Z</i>)-3-(2-Chlorobenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one |
|---|---|
| Formula | C16 H12 Cl N O S |
| Calculated formula | C16 H12 Cl N O S |
| SMILES | c1cccc2NC(=O)C(=CSc12)Cc1ccccc1Cl |
| Title of publication | (<i>Z</i>)-3-(2-Chlorobenzyl)-1,5-benzothiazepin-4(5<i>H</i>)-one |
| Authors of publication | Sabari, V.; Selvakumar, R.; Bakthadoss, M.; Aravindhan, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2283 |
| a | 8.4958 ± 0.0003 Å |
| b | 8.7197 ± 0.0003 Å |
| c | 10.052 ± 0.0003 Å |
| α | 101.93 ± 0.001° |
| β | 95.179 ± 0.002° |
| γ | 90.314 ± 0.002° |
| Cell volume | 725.38 ± 0.04 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.929 |
| 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. |
2235372.cif 2235372.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. |
2235372.cif 2235372.hkl |
| 181275 | 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 2/23/53. |
2235372.cif 2235372.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2235372.cif 2235372.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235372.cif 2235372.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. | 2235372.cif 2235372.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235372.cif 2235372.hkl |
| 63818 | 2012-08-10 | cif/ Adding structures of 2235372 via cif-deposit CGI script. |
2235372.cif |
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Users of the data should acknowledge the original authors of the
structural data.