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Information card for entry 2233342
Preview
| Coordinates | 2233342.cif |
|---|---|
| Structure factors | 2233342.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2<i>H</i>-1λ^6^,2-benzothiazin-2- yl)methyl]benzonitrile |
|---|---|
| Formula | C23 H16 N2 O4 S |
| Calculated formula | C23 H16 N2 O4 S |
| SMILES | S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)c1ccccc1)Cc1cc(ccc1)C#N |
| Title of publication | 3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2<i>H</i>-1λ^6^,2-benzothiazin-2-yl)methyl]benzonitrile |
| Authors of publication | Sattar, Nazia; Siddiqui, Hamid Latif; Hussain, Tanvir; Aslam, Sana; Parvez, Masood |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o91 |
| a | 12.29 ± 0.0002 Å |
| b | 24.797 ± 0.0006 Å |
| c | 25.608 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7804.2 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1183 |
| Residual factor for significantly intense reflections | 0.0789 |
| Weighted residual factors for significantly intense reflections | 0.1443 |
| Weighted residual factors for all reflections included in the refinement | 0.1639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| 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. |
2233342.cif 2233342.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. |
2233342.cif 2233342.hkl |
| 181255 | 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 2/23/33. |
2233342.cif 2233342.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. |
2233342.cif 2233342.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233342.cif 2233342.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. | 2233342.cif 2233342.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233342.cif 2233342.hkl |
| 32410 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233342 via cif-deposit CGI script. |
2233342.cif |
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Users of the data should acknowledge the original authors of the
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