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Information card for entry 2241345
Preview
| Coordinates | 2241345.cif |
|---|---|
| Structure factors | 2241345.hkl |
| Original IUCr paper | HTML |
| Common name | (1<i>S</i>,2<i>R</i>,6<i>R</i>,8<i>R</i>,9<i>S</i>)-3,5,7,10,12-\ Pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-ylmethanol |
|---|---|
| Chemical name | 1,2,3,4-di-<i>O</i>-Methylene-α-<i>D</i>-galactopyranose |
| Formula | C8 H12 O6 |
| Calculated formula | C8 H12 O6 |
| SMILES | O1[C@@H]([C@H]2[C@@H]([C@H]3OCO[C@@H]13)OCO2)CO |
| Title of publication | Crystal structure of 1,2,3,4-di-<i>O</i>-methylene-α-<small>D</small>-galactopyranose |
| Authors of publication | Tiritiris, Ioannis; Tussetschläger, Stefan; Kantlehner, Willi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o961 - o962 |
| a | 6.4876 ± 0.0006 Å |
| b | 6.6364 ± 0.0005 Å |
| c | 20.1224 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 866.36 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0333 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0726 |
| Weighted residual factors for all reflections included in the refinement | 0.0745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241345.cif 2241345.hkl |
| 170462 | 2015-11-22 | cif/ hkl/ Adding structures of 2241345 via cif-deposit CGI script. |
2241345.cif 2241345.hkl |
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Users of the data should acknowledge the original authors of the
structural data.