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Information card for entry 1554951
Preview
| Coordinates | 1554951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H24 O2 S2 |
|---|---|
| Calculated formula | C24 H24 O2 S2 |
| SMILES | c1(c2c(c3c1cc(ccc3)C(C)C)cc(s2)c1sccc1)C(=O)OCCCC |
| Title of publication | Synthesis of azuleno[2,1-b]thiophenes by cycloaddition of azulenylalkynes with elemental sulfur and their structural, optical and electrochemical properties |
| Authors of publication | Shoji, Taku; Miura, Kota; Ohta, Akira; Sekiguchi, Ryuta; Ito, Shunji; Endo, Yuya; Nagahata, Tatsuki; Mori, Shigeki; Okujima, Tetsuo |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 15 |
| Pages of publication | 2801 |
| a | 23.8323 ± 0.0016 Å |
| b | 5.5909 ± 0.0004 Å |
| c | 15.658 ± 0.0011 Å |
| α | 90° |
| β | 103.617 ± 0.007° |
| γ | 90° |
| Cell volume | 2027.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0959 |
| Residual factor for significantly intense reflections | 0.0709 |
| Weighted residual factors for significantly intense reflections | 0.1475 |
| Weighted residual factors for all reflections included in the refinement | 0.1599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554951.cif |
| 238235 | 2019-11-24 | cif/ Adding structures of 1554951, 1554952, 1554953, 1554954 via cif-deposit CGI script. |
1554951.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.