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Information card for entry 1100673
Preview
| Coordinates | 1100673.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | CMI gallate |
|---|---|
| Chemical name | 5-chloro-2-methylisothiazol-3(2H)-one methyl 1,3,4,5-trihydroxybenzoate |
| Formula | C12 H12 Cl N O6 S |
| Calculated formula | C12 H12 Cl N O6 S |
| SMILES | ClC1SN(C(=O)C=1)C.Oc1cc(cc(O)c1O)C(=O)OC |
| Title of publication | Crystal Structure of a Host-guest Complex of 4,4'-Ethylidenebisphenol and 5-Chloro-2-methyl-4-isothiazoline-3-one |
| Authors of publication | Sekine, Akiko; Mitsumori, Takahiro; Uekusa, Hidehiro; Ohashi, Yuji; Yagi, Minoru |
| Journal of publication | Analytical Sciences: X-ray Structure Analysis Online |
| Year of publication | 2003 |
| Journal volume | 19 |
| Pages of publication | x47 - x48 |
| a | 12.402 ± 0.002 Å |
| b | 10.257 ± 0.002 Å |
| c | 11.295 ± 0.003 Å |
| α | 90° |
| β | 96.856 ± 0.01° |
| γ | 90° |
| Cell volume | 1426.5 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.913 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1100673.cif |
| 176428 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
1100673.cif |
| 175113 | 2016-01-27 | cif/1/10/ (antanas@kurmis) Updating bibliography for entries 1100659, 1100672, 1100673. |
1100673.cif |
| 77582 | 2013-03-28 | cod/ (inesa@sabalas) Correcting author names that were in all uppercase letters in 12 range 1 and 1 range 2 file. |
1100673.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1100673.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
1100673.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
1100673.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
1100673.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
1100673.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1100673.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
1100673.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
1100673.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.