Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234748
Preview
| Coordinates | 2234748.cif |
|---|---|
| Structure factors | 2234748.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-[1,1-Dioxo-2-(2,4,5-trifluorobenzyl)-2<i>H</i>-1,2-benzothiazin-4-yl]acetic acid |
|---|---|
| Formula | C17 H12 F3 N O4 S |
| Calculated formula | C17 H12 F3 N O4 S |
| SMILES | S1(=O)(=O)N(C=C(c2c1cccc2)CC(=O)O)Cc1c(F)cc(F)c(F)c1 |
| Title of publication | 2-[1,1-Dioxo-2-(2,4,5-trifluorobenzyl)-2<i>H</i>-1,2-benzothiazin-4-yl]acetic acid |
| Authors of publication | Yang, Yanchun; Yu, Youzhu; Zhu, Changjin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1364 |
| a | 8.329 ± 0.0017 Å |
| b | 23.141 ± 0.005 Å |
| c | 8.6692 ± 0.0017 Å |
| α | 90° |
| β | 90.93 ± 0.03° |
| γ | 90° |
| Cell volume | 1670.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2234748.cif 2234748.hkl |
| 201979 | 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. |
2234748.cif 2234748.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. |
2234748.cif 2234748.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. |
2234748.cif 2234748.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234748.cif 2234748.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. | 2234748.cif 2234748.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234748.cif 2234748.hkl |
| 60247 | 2012-06-14 | cif/ Adding structures of 2234748 via cif-deposit CGI script. |
2234748.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.