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Information card for entry 2228962
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| Coordinates | 2228962.cif |
|---|---|
| Structure factors | 2228962.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-(2-Methylbenzylidene)-2,3-dihydro-1,5-benzothiazepin-4(5<i>H</i>)-one |
|---|---|
| Formula | C17 H15 N O S |
| Calculated formula | C17 H15 N O S |
| SMILES | c1cccc2c1SCC(=C\c1ccccc1C)/C(=O)N2 |
| Title of publication | 3-(2-Methylbenzylidene)-2,3-dihydro-1,5-benzothiazepin-4(5<i>H</i>)-one |
| Authors of publication | Sridevi, D.; Bhaskaran, Sundari; Usha, G.; Murugan, G.; Bakthadoss, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o243 |
| a | 19.1192 ± 0.0005 Å |
| b | 13.0049 ± 0.0003 Å |
| c | 14.8903 ± 0.0004 Å |
| α | 90° |
| β | 128.591 ± 0.001° |
| γ | 90° |
| Cell volume | 2893.84 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1684 |
| Weighted residual factors for all reflections included in the refinement | 0.2024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.83 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228962.cif 2228962.hkl |
| 181210 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/89. |
2228962.cif 2228962.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228962.cif 2228962.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228962.cif 2228962.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. | 2228962.cif 2228962.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228962.cif 2228962.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228962.cif 2228962.hkl |
| 11980 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228962 via cif-deposit CGI script. |
2228962.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.