Crystallography Open Database  
  
  - COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554952
Preview
| Coordinates | 1554952.cif | 
|---|---|
| Original paper (by DOI) | HTML | 
| External links | PubChem | 
| Formula | C25 H25 N O2 S | 
|---|---|
| Calculated formula | C25 H25 N O2 S | 
| SMILES | s1c2c(c3c(c2cc1c1ccc(N(C)C)cc1)cccc(c3)C(C)C)C(=O)OC | 
| 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 | 6.07714 ± 0.00018 Å | 
| b | 13.1618 ± 0.0003 Å | 
| c | 27.1117 ± 0.0008 Å | 
| α | 90° | 
| β | 90° | 
| γ | 90° | 
| Cell volume | 2168.56 ± 0.1 Å3 | 
| Cell temperature | 100 ± 2 K | 
| Ambient diffraction temperature | 100 ± 2 K | 
| Number of distinct elements | 5 | 
| Space group number | 19 | 
| Hermann-Mauguin space group symbol | P 21 21 21 | 
| Hall space group symbol | P 2ac 2ab | 
| Residual factor for all reflections | 0.0467 | 
| Residual factor for significantly intense reflections | 0.0402 | 
| Weighted residual factors for significantly intense reflections | 0.0867 | 
| Weighted residual factors for all reflections included in the refinement | 0.0895 | 
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 | 
| Diffraction radiation wavelength | 0.71073 Å | 
| Diffraction radiation type | MoKα | 
| Has coordinates | Yes | 
| Has disorder | No | 
| 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. | 1554952.cif | 
| 238235 | 2019-11-24 | cif/ Adding structures of 1554951, 1554952, 1554953, 1554954 via cif-deposit CGI script. | 1554952.cif | 
          All data in the COD and the database itself are dedicated to the
          public domain and licensed under the
          
    CC0
    License
.
          Users of the data should acknowledge the original authors of the
          structural data.