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Information card for entry 2234352
Preview
| Coordinates | 2234352.cif |
|---|---|
| Structure factors | 2234352.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-(4-Chlorophenyl)-2-[4-hydroxy-3-(3-methoxybenzoyl)-1,1-dioxo-2<i>H</i>- 1λ^6^,2-benzothiazin-2-yl]ethanone |
|---|---|
| Formula | C24 H18 Cl N O6 S |
| Calculated formula | C24 H18 Cl N O6 S |
| SMILES | Clc1ccc(C(=O)CN2S(=O)(=O)c3ccccc3C(=C2C(=O)c2cc(OC)ccc2)O)cc1 |
| Title of publication | 1-(4-Chlorophenyl)-2-[4-hydroxy-3-(3-methoxybenzoyl)-1,1-dioxo-2<i>H</i>-1λ^6^,2-benzothiazin-2-yl]ethanone |
| Authors of publication | Siddiqui, Hamid Latif; Ahmad, Matloob; Gul, Salman; Ashraf, Chaudhary Muhammad; Parvez, Masood |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1058 - o1059 |
| a | 7.2656 ± 0.0002 Å |
| b | 11.4237 ± 0.0004 Å |
| c | 12.8997 ± 0.0005 Å |
| α | 97.147 ± 0.002° |
| β | 96.934 ± 0.002° |
| γ | 91.166 ± 0.002° |
| Cell volume | 1053.91 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0732 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| 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. |
2234352.cif 2234352.hkl |
| 181265 | 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 2/23/43. |
2234352.cif 2234352.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. |
2234352.cif 2234352.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234352.cif 2234352.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. | 2234352.cif 2234352.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234352.cif 2234352.hkl |
| 55623 | 2012-05-05 | cif/ Adding structures of 2234352 via cif-deposit CGI script. |
2234352.cif |
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Users of the data should acknowledge the original authors of the
structural data.