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Information card for entry 1554808
Preview
| Coordinates | 1554808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 6a in manuscript |
|---|---|
| Formula | C27 H23 N O |
| Calculated formula | C27 H23 N O |
| SMILES | C1(c2c(cc3c(c2c2ccccc2)cccc3)c2c1cccc2)N1CCOCC1 |
| Title of publication | Direct access to benzo[b]fluorenes via a gold-catalysed A3-coupling strategy |
| Authors of publication | Lustosa, Danilo M.; Cieslik, Patrick; Hartmann, Deborah; Bruckhoff, Tim; Rudolph, Matthias; Rominger, Frank; Hashmi, A. Stephen K. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 1655 |
| a | 6.7344 ± 0.0004 Å |
| b | 18.9552 ± 0.0012 Å |
| c | 15.1244 ± 0.0008 Å |
| α | 90° |
| β | 90.856 ± 0.004° |
| γ | 90° |
| Cell volume | 1930.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1004 |
| Residual factor for significantly intense reflections | 0.0799 |
| Weighted residual factors for significantly intense reflections | 0.2324 |
| Weighted residual factors for all reflections included in the refinement | 0.2432 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.578 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1554808.cif |
| 238130 | 2019-11-24 | cif/ Adding structures of 1554807, 1554808 via cif-deposit CGI script. |
1554808.cif |
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Users of the data should acknowledge the original authors of the
structural data.