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Information card for entry 1518690
Preview
| Coordinates | 1518690.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | RH2Y15-1 |
|---|---|
| Chemical name | 8,9-Dioxa-8a-borabenzo[fg]tetracene |
| Formula | C18 H11 B O2 |
| Calculated formula | C18 H11 B O2 |
| SMILES | c12B3Oc4ccccc4c1cccc2c1ccccc1O3 |
| Title of publication | Boron-Selective Biaryl Coupling Approach to Versatile Dibenzoxaborins and Application to Concise Synthesis of Defucogilvocarcin M. |
| Authors of publication | Sumida, Yuto; Harada, Ryu; Kato-Sumida, Tomoe; Johmoto, Kohei; Uekusa, Hidehiro; Hosoya, Takamitsu |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 23 |
| Pages of publication | 6240 |
| a | 5.1612 ± 0.0001 Å |
| b | 15.5151 ± 0.0003 Å |
| c | 15.9033 ± 0.0003 Å |
| α | 90° |
| β | 91.214 ± 0.001° |
| γ | 90° |
| Cell volume | 1273.2 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.054 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1218 |
| Weighted residual factors for all reflections included in the refinement | 0.1385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518690.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518690.cif |
| 131300 | 2015-02-07 | cif/ Adding structures of 1518690 via cif-deposit CGI script. |
1518690.cif |
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Users of the data should acknowledge the original authors of the
structural data.