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Information card for entry 1546660
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| Coordinates | 1546660.cif |
|---|---|
| Structure factors | 1546660.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>Z</i>)-2-Benzylidene-4-octadecyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one |
|---|---|
| Formula | C33 H47 N O S |
| Calculated formula | C33 H47 N O S |
| SMILES | S1c2c(N(C(=O)/C1=C/c1ccccc1)CCCCCCCCCCCCCCCCCC)cccc2 |
| Title of publication | (2<i>Z</i>)-2-Benzylidene-4-octadecyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one |
| Authors of publication | Sebbar, Nada Kheira; Ellouz, Mohamed; Lahmidi, Sanae; Hlimi, Fouzia; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170695 |
| a | 33.8411 ± 0.0007 Å |
| b | 4.7106 ± 0.0001 Å |
| c | 18.0987 ± 0.0004 Å |
| α | 90° |
| β | 90.47 ± 0.001° |
| γ | 90° |
| Cell volume | 2885.05 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0544 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546660.cif 1546660.hkl |
| 199254 | 2017-07-25 | cif/ hkl/ Adding structures of 1546660 via cif-deposit CGI script. |
1546660.cif 1546660.hkl |
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Users of the data should acknowledge the original authors of the
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