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Information card for entry 1550217
Preview
| Coordinates | 1550217.cif |
|---|---|
| Structure factors | 1550217.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-[7-Hydroxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol |
|---|---|
| Formula | C16 H14 O2 |
| Calculated formula | C16 H14 O2 |
| SMILES | O[C@@]1(Cc2ccccc12)[C@@]1(O)Cc2ccccc12 |
| Title of publication | The <i>rel-R</i>,<i>R</i>-enantiomer of 7-[7-hydroxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol |
| Authors of publication | Detert, Heiner; Schollmeyer, Dieter |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 11 |
| Pages of publication | x181550 |
| a | 10.1497 ± 0.0012 Å |
| b | 5.1276 ± 0.0004 Å |
| c | 11.6896 ± 0.0016 Å |
| α | 90° |
| β | 99.541 ± 0.01° |
| γ | 90° |
| Cell volume | 599.95 ± 0.12 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211897 (current) | 2018-11-10 | cif/ hkl/ Adding structures of 1550217 via cif-deposit CGI script. |
1550217.cif 1550217.hkl |
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Users of the data should acknowledge the original authors of the
structural data.