Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234768
Preview
| Coordinates | 2234768.cif |
|---|---|
| Structure factors | 2234768.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | [2-(2,5-Dichlorobenzyl)-4-hydroxy-1,1-dioxo-2<i>H</i>-1,2-benzothiazin- 3-yl](phenyl)methanone |
|---|---|
| Formula | C22 H15 Cl2 N O4 S |
| Calculated formula | C22 H15 Cl2 N O4 S |
| SMILES | Clc1c(CN2S(=O)(=O)c3ccccc3C(=C2C(=O)c2ccccc2)O)cc(Cl)cc1 |
| Title of publication | [2-(2,5-Dichlorobenzyl)-4-hydroxy-1,1-dioxo-2<i>H</i>-1,2-benzothiazin-3-yl](phenyl)methanone |
| Authors of publication | Sattar, Nazia; Siddiqui, Hamid Latif; Ahmad, Matloob; Akram, Muhammad; Parvez, Masood |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1359 |
| a | 12.8172 ± 0.0005 Å |
| b | 9.9215 ± 0.0004 Å |
| c | 16.7155 ± 0.0005 Å |
| α | 90 ± 0.002° |
| β | 110.511 ± 0.002° |
| γ | 90 ± 0.002° |
| Cell volume | 1990.89 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0792 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| 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. |
2234768.cif 2234768.hkl |
| 181269 | 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 2/23/47. |
2234768.cif 2234768.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. |
2234768.cif 2234768.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234768.cif 2234768.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. | 2234768.cif 2234768.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234768.cif 2234768.hkl |
| 60268 | 2012-06-14 | cif/ Adding structures of 2234768 via cif-deposit CGI script. |
2234768.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.