Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228782
Preview
| Coordinates | 2228782.cif |
|---|---|
| Structure factors | 2228782.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>Z</i>)-3-Chloromethylidene-5,6-dimethoxy-2-methyl-2,3- dihydro-1,2-benzothiazole 1,1-dioxide |
|---|---|
| Formula | C11 H12 Cl N O4 S |
| Calculated formula | C11 H12 Cl N O4 S |
| SMILES | S1(=O)(=O)N(C)/C(=C\Cl)c2cc(c(cc12)OC)OC |
| Title of publication | (<i>Z</i>)-3-Chloromethylidene-5,6-dimethoxy-2-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide |
| Authors of publication | Bassin, Jatinder P.; Shah, Virender P.; Martin, Lee; Clegg, William; Harrington, Ross W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o12 |
| a | 7.578 ± 0.005 Å |
| b | 7.904 ± 0.006 Å |
| c | 10.002 ± 0.007 Å |
| α | 88.875 ± 0.011° |
| β | 86.293 ± 0.01° |
| γ | 84.176 ± 0.011° |
| Cell volume | 594.7 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0895 |
| Residual factor for significantly intense reflections | 0.0652 |
| Weighted residual factors for significantly intense reflections | 0.1599 |
| Weighted residual factors for all reflections included in the refinement | 0.1766 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.6937 Å |
| Diffraction radiation type | synchrotron |
| 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. |
2228782.cif 2228782.hkl |
| 181208 | 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 2/22/87. |
2228782.cif 2228782.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. |
2228782.cif 2228782.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228782.cif 2228782.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. | 2228782.cif 2228782.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228782.cif 2228782.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228782.cif 2228782.hkl |
| 9932 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228782 via cif-deposit CGI script. |
2228782.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.