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Information card for entry 2231415
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| Coordinates | 2231415.cif |
|---|---|
| Structure factors | 2231415.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-(1,3-Benzothiazol-2-yl)-6-ethoxyphenol |
|---|---|
| Formula | C15 H13 N O2 S |
| Calculated formula | C15 H13 N O2 S |
| SMILES | s1c(nc2c1cccc2)c1c(O)c(OCC)ccc1 |
| Title of publication | 2-(1,3-Benzothiazol-2-yl)-6-ethoxyphenol |
| Authors of publication | Lakshmanan, D.; Raj, R. Madhan; Selvakumar, R.; Bakthadoss, M.; Murugavel, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2259 |
| a | 9.8739 ± 0.0005 Å |
| b | 9.6222 ± 0.0004 Å |
| c | 13.3644 ± 0.0006 Å |
| α | 90° |
| β | 95.269 ± 0.002° |
| γ | 90° |
| Cell volume | 1264.37 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0744 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2231415.cif 2231415.hkl |
| 181236 | 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 2/23/14. |
2231415.cif 2231415.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. |
2231415.cif 2231415.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231415.cif 2231415.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. | 2231415.cif 2231415.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231415.cif 2231415.hkl |
| 27540 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231415 via cif-deposit CGI script. |
2231415.cif |
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Users of the data should acknowledge the original authors of the
structural data.