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Information card for entry 2243267
Preview
| Coordinates | 2243267.cif |
|---|---|
| Structure factors | 2243267.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>Z</i>)-2-(2,4-Dichlorobenzylidene)-4-nonyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one |
|---|---|
| Formula | C24 H27 Cl2 N O S |
| Calculated formula | C24 H27 Cl2 N O S |
| Title of publication | Crystal structure, Hirshfeld surface analysis, interaction energy and DFT studies of (2<i>Z</i>)-2-(2,4-dichlorobenzylidene)-4-nonyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one |
| Authors of publication | Hni, Brahim; Sebbar, Nada Kheira; Hökelek, Tuncer; Redouane, Achour; Mague, Joel T.; Hamou Ahabchane, Noureddine; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| Pages of publication | 281 - 287 |
| a | 8.9961 ± 0.0003 Å |
| b | 10.3755 ± 0.0003 Å |
| c | 13.2565 ± 0.0004 Å |
| α | 73.857 ± 0.001° |
| β | 88.119 ± 0.001° |
| γ | 74.182 ± 0.001° |
| Cell volume | 1142.32 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0461 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247442 (current) | 2020-02-01 | cif/ hkl/ Adding structures of 2243267 via cif-deposit CGI script. |
2243267.cif 2243267.hkl |
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Users of the data should acknowledge the original authors of the
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