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Information card for entry 2020414
Preview
| Coordinates | 2020414.cif |
|---|---|
| Structure factors | 2020414.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4<i>R</i>,5<i>R</i>)-4,5-Bis(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolane‒4,4a,5,6,7,8-hexahydronaphthalen-2(3<i>H</i>)-one‒4a-(hydroperoxymethyl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3<i>H</i>)-one (1/0.85/0.15) |
|---|---|
| Formula | C41 H44 O5.3 |
| Calculated formula | C41 H44 O5.298 |
| Title of publication | <i>Ab initio</i> X-ray structural characterization of an inclusion compound with a compositionally disordered chiral guest: no prior knowledge of the crystal composition |
| Authors of publication | Guzei, Ilia A.; Miles, Kelsey C. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 179 - 183 |
| a | 9.5183 ± 0.0005 Å |
| b | 9.595 ± 0.0007 Å |
| c | 36.207 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3306.7 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.95 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181874 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020414.cif 2020414.hkl |
| 181475 | 2016-04-04 | cif/ Updating files of 2020414 Original log message: Adding full bibliography for 2020414.cif. |
2020414.cif 2020414.hkl |
| 176354 | 2016-02-11 | cif/ hkl/ Adding structures of 2020414 via cif-deposit CGI script. |
2020414.cif 2020414.hkl |
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Users of the data should acknowledge the original authors of the
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