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Information card for entry 2233436
Preview
| Coordinates | 2233436.cif |
|---|---|
| Structure factors | 2233436.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-[4-(3,4-Dimethyl-5,5-dioxo-2<i>H</i>,4<i>H</i>-pyrazolo[4,3- <i>c</i>][1,2]benzothiazin-2-yl)phenyl]-2-hydroxy-1-mesitylprop-2-en-1-one hexane hemisolvate |
|---|---|
| Formula | C32 H34 N3 O4 S |
| Calculated formula | C32 H34 N3 O4 S |
| Title of publication | 3-[4-(3,4-Dimethyl-5,5-dioxo-2<i>H</i>,4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazin-2-yl)phenyl]-2-hydroxy-1-mesitylprop-2-en-1-one hexane hemisolvate |
| Authors of publication | Bukhari, Mujahid Hussain; Ahmad, Matloob; Siddiqui, Hamid Latif; Gul, Salman; Parvez, Masood |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o460 - o461 |
| a | 7.1772 ± 0.0002 Å |
| b | 23.2178 ± 0.0005 Å |
| c | 16.774 ± 0.0004 Å |
| α | 90° |
| β | 99.526 ± 0.001° |
| γ | 90° |
| Cell volume | 2756.66 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.067 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.15 |
| Weighted residual factors for all reflections included in the refinement | 0.158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181256 (current) | 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 2/23/34. |
2233436.cif 2233436.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. |
2233436.cif 2233436.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233436.cif 2233436.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. | 2233436.cif 2233436.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233436.cif 2233436.hkl |
| 38229 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233436 via cif-deposit CGI script. |
2233436.cif |
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Users of the data should acknowledge the original authors of the
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