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Information card for entry 2240777
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| Coordinates | 2240777.cif |
|---|---|
| Structure factors | 2240777.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-{[(<i>E</i>)-(4-{[(2<i>Z</i>)-2,3-Dihydro-1,3-thiazol-2-ylidene]sulfamoyl}phenyl)iminiumyl]methyl}naphthalen-2-olate |
|---|---|
| Formula | C20 H15 N3 O3 S2 |
| Calculated formula | C20 H15 N3 O3 S2 |
| SMILES | S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N/C=C/2C(=O)C=Cc3ccccc23)cc1 |
| Title of publication | 1-{[(<i>E</i>)-(4-{[(2<i>Z</i>)-2,3-Dihydro-1,3-thiazol-2-ylidene]sulfamoyl}phenyl)iminiumyl]methyl}naphthalen-2-olate |
| Authors of publication | Shahid, Muhammad; Tahir, Muhammad Nawaz; Salim, Muhammad; Munawar, Munawar Ali; Shad, Hazoor Ahmad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o421 - o422 |
| a | 9.127 ± 0.002 Å |
| b | 10.1417 ± 0.0012 Å |
| c | 11.355 ± 0.003 Å |
| α | 114.526 ± 0.006° |
| β | 91.556 ± 0.005° |
| γ | 102.044 ± 0.005° |
| Cell volume | 927.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0992 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240777.cif 2240777.hkl |
| 137309 | 2015-05-24 | cif/ hkl/ Adding structures of 2240777 via cif-deposit CGI script. |
2240777.cif 2240777.hkl |
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Users of the data should acknowledge the original authors of the
structural data.