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Information card for entry 2235511
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| Coordinates | 2235511.cif |
|---|---|
| Structure factors | 2235511.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6-Bromo-4-(2-cyclohexylidenehydrazin-1-ylidene)-1-methyl-2,2-dioxo-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine |
|---|---|
| Formula | C15 H18 Br N3 O2 S |
| Calculated formula | C15 H18 Br N3 O2 S |
| SMILES | Brc1ccc2N(S(=O)(=O)C/C(=N\N=C/3CCCCC3)c2c1)C |
| Title of publication | 6-Bromo-4-(2-cyclohexylidenehydrazin-1-ylidene)-1-methyl-2,2-dioxo-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine |
| Authors of publication | Shafiq, Muhammad; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Arshad, Muhammad Nadeem; Safder, Muhammad; Haider, Zeeshan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2088 - o2089 |
| a | 9.9357 ± 0.0002 Å |
| b | 11.2614 ± 0.0003 Å |
| c | 15.8263 ± 0.0003 Å |
| α | 110.625 ± 0.001° |
| β | 91.525 ± 0.003° |
| γ | 102.879 ± 0.004° |
| Cell volume | 1604.85 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0945 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.896 |
| 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. |
2235511.cif 2235511.hkl |
| 181277 | 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 2/23/55. |
2235511.cif 2235511.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. |
2235511.cif 2235511.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2235511.cif 2235511.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235511.cif 2235511.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. | 2235511.cif 2235511.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235511.cif 2235511.hkl |
| 63980 | 2012-08-10 | cif/ Adding structures of 2235511 via cif-deposit CGI script. |
2235511.cif |
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Users of the data should acknowledge the original authors of the
structural data.