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Information card for entry 4514905
Preview
| Coordinates | 4514905.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H14 O2 S |
|---|---|
| Calculated formula | C21 H14 O2 S |
| SMILES | s1cc(c2c3oc4c(c3c3c(c2)cccc3)ccc(OC)c4)cc1 |
| Title of publication | Intramolecular Electrophilic Cyclization Approach to 6-Substituted Naphtho[2,1- b]benzofurans: Novel Dual-State Emissive Fluorophores with Blue Emission. |
| Authors of publication | Singh, Dileep Kumar; Jang, Kyungkuk; Kim, Jinhwang; Lee, Jeeyeon; Kim, Ikyon |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 5 |
| Pages of publication | 408 - 416 |
| a | 5.7293 ± 0.0001 Å |
| b | 15.1954 ± 0.0003 Å |
| c | 18.1245 ± 0.0005 Å |
| α | 90° |
| β | 96.688 ± 0.002° |
| γ | 90° |
| Cell volume | 1567.16 ± 0.06 Å3 |
| Cell temperature | 294.4 ± 0.2 K |
| Ambient diffraction temperature | 294.4 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514905.cif |
| 220066 | 2019-10-28 | cif/ Adding structures of 4514905 via cif-deposit CGI script. |
4514905.cif |
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Users of the data should acknowledge the original authors of the
structural data.