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Information card for entry 2237369
Preview
| Coordinates | 2237369.cif |
|---|---|
| Structure factors | 2237369.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6-Bromo-1-methyl-4-[2-(1-phenylethylidene)hydrazinylidene]- 3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione |
|---|---|
| Formula | C17 H16 Br N3 O2 S |
| Calculated formula | C17 H16 Br N3 O2 S |
| SMILES | Brc1cc2C(=NN=C(c3ccccc3)C)CS(=O)(=O)N(c2cc1)C |
| Title of publication | 6-Bromo-1-methyl-4-[2-(1-phenylethylidene)hydrazinylidene]-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione |
| Authors of publication | Shafiq, Muhammad; Tahir, M. Nawaz; Harrison, William T. A.; Bukhari, Iftikhar Hussain; Khan, Islam Ullah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o164 |
| a | 16.4369 ± 0.0013 Å |
| b | 6.54 ± 0.0005 Å |
| c | 16.5025 ± 0.0017 Å |
| α | 90° |
| β | 104.312 ± 0.004° |
| γ | 90° |
| Cell volume | 1718.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0646 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
2237369.cif 2237369.hkl |
| 181295 | 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 2/23/73. |
2237369.cif 2237369.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. |
2237369.cif 2237369.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. | 2237369.cif 2237369.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237369.cif 2237369.hkl |
| 75385 | 2013-03-09 | cif/ Adding structures of 2237369 via cif-deposit CGI script. |
2237369.cif |
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Users of the data should acknowledge the original authors of the
structural data.