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Information card for entry 1559549
Preview
| Coordinates | 1559549.cif |
|---|---|
| Structure factors | 1559549.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-Thia-1,5(1,3)-dibenzenacycloundecaphan-8-ene-6,11-dione 3,3-dioxide |
|---|---|
| Formula | C20 H18 O4 S |
| Calculated formula | C20 H18 O4 S |
| SMILES | S1(=O)(=O)Cc2cc(C(=O)CC=CCC(=O)c3cccc(c3)C1)ccc2 |
| Title of publication | (<i>E</i>)-3-Thia-1,5(1,3)-dibenzenacycloundecaphan-8-ene-6,11-dione 3,3-dioxide |
| Authors of publication | Kotha, Sambasivarao; Gupta, Naveen Kumar; Ansari, Saima |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 11 |
| Pages of publication | x201464 |
| a | 8.4257 ± 0.0011 Å |
| b | 9.0522 ± 0.0009 Å |
| c | 22.237 ± 0.002 Å |
| α | 90° |
| β | 98.303 ± 0.012° |
| γ | 90° |
| Cell volume | 1678.3 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| 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 | 0.1286 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.1261 |
| Weighted residual factors for all reflections included in the refinement | 0.1654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259246 (current) | 2020-11-25 | cif/ hkl/ Adding structures of 1559549 via cif-deposit CGI script. |
1559549.cif 1559549.hkl |
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Users of the data should acknowledge the original authors of the
structural data.