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Information card for entry 2003521
Preview
| Coordinates | 2003521.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-bromo-2,3-dihydro-2,3-(bibenzyl-2,2'-diyl)methano-1,4-naphthoquinone |
|---|---|
| Formula | C25 H17 Br O2 |
| Calculated formula | C25 H17 Br O2 |
| SMILES | Br[C@]12C(=O)c3c(C(=O)[C@H]1C12c2c(CCc4c1cccc4)cccc2)cccc3.Br[C@@]12C(=O)c3c(C(=O)[C@@H]1C12c2c(CCc4c1cccc4)cccc2)cccc3 |
| Title of publication | Two Conformational Isomers of 2-Bromo-2,3-dihydro-2,3-(bibenzyl-2,2'-diyl)methano-1,4-naphthoquinone |
| Authors of publication | Tamura, H.; Oshima, T.; Matsubayashi, G.; Nagai, T. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 6 |
| Pages of publication | 1148 - 1152 |
| a | 15.037 ± 0.003 Å |
| b | 9.913 ± 0.001 Å |
| c | 12.547 ± 0.002 Å |
| α | 90° |
| β | 91.29 ± 0.01° |
| γ | 90° |
| Cell volume | 1869.8 ± 0.5 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.035 |
| Goodness-of-fit parameter for significantly intense reflections | 1.35 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|
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