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Information card for entry 2229383
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| Coordinates | 2229383.cif |
|---|---|
| Structure factors | 2229383.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2,5,7,8-Pentamethylchroman-6-yl 2,3,4,6-tetra-<i>O</i>-acetyl-α-D-glucopyranoside |
|---|---|
| Formula | C28 H38 O11 |
| Calculated formula | C28 H38 O11 |
| SMILES | CC(=O)OC[C@H]1O[C@H](Oc2c(C)c(C)c3c(c2C)CCC(O3)(C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C |
| Title of publication | 2,2,5,7,8-Pentamethylchroman-6-yl 2,3,4,6-tetra-<i>O</i>-acetyl-α-<small>D</small>-glucopyranoside from synchrotron data |
| Authors of publication | Brzezinski, Krzysztof; Wałejko, Piotr; Baj, Aneta; Witkowski, Stanisław; Dauter, Zbigniew |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o718 |
| a | 8.66 ± 0.01 Å |
| b | 11.3 ± 0.01 Å |
| c | 14.55 ± 0.01 Å |
| α | 85.74 ± 0.05° |
| β | 89.13 ± 0.05° |
| γ | 88.16 ± 0.05° |
| Cell volume | 1419 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.5904 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229383.cif 2229383.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229383.cif 2229383.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229383.cif 2229383.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229383.cif 2229383.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229383.cif 2229383.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229383.cif 2229383.hkl |
| 17435 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229383 via cif-deposit CGI script. |
2229383.cif |
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Users of the data should acknowledge the original authors of the
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