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Information card for entry 2017885
Preview
| Coordinates | 2017885.cif |
|---|---|
| Structure factors | 2017885.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-(4-hydroxy-2,6-dimethylanilino)-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium chloride |
|---|---|
| Formula | C12 H17 Cl N2 O S |
| Calculated formula | C12 H17 Cl N2 O S |
| SMILES | S1C(=[NH+]c2c(cc(O)cc2C)C)NCCC1.[Cl-] |
| Title of publication | Polymorphism in 2-(4-hydroxy-2,6-dimethylanilino)-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium chloride |
| Authors of publication | Gutierrez, Julio; Eisenberg, Rodney; Herrensmith, Gabrielle; Tobin, Thomas; Li, Tonglei; Long, Sihui |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o593 - o595 |
| a | 6.9961 ± 0.0001 Å |
| b | 7.9421 ± 0.0001 Å |
| c | 13.0864 ± 0.0002 Å |
| α | 73.3925 ± 0.0006° |
| β | 84.1579 ± 0.0006° |
| γ | 70.8388 ± 0.0006° |
| Cell volume | 658.168 ± 0.016 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0304 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0709 |
| Weighted residual factors for all reflections included in the refinement | 0.0722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017885.cif 2017885.hkl |
| 180847 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/78. |
2017885.cif 2017885.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017885.cif 2017885.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017885.cif 2017885.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. | 2017885.cif 2017885.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017885.cif 2017885.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017885.cif 2017885.hkl |
| 5759 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2017876, 2017877, 2017878, 2017879, 2017880, 2017881, 2017882, 2017883, 2017884, 2017885 via cif-deposit CGI script. |
2017885.cif |
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Users of the data should acknowledge the original authors of the
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