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Information card for entry 2230797
Preview
| Coordinates | 2230797.cif |
|---|---|
| Structure factors | 2230797.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,5-Di-<i>O</i>-benzoyl-1,2-<i>O</i>-isopropylidene- α-D-<i>ribo</i>-hexos-3-ulo-1,4:3,6-difuranose |
|---|---|
| Formula | C23 H22 O8 |
| Calculated formula | C23 H22 O8 |
| SMILES | O=C(c1ccccc1)O[C@@H]1CO[C@]2([C@@H]1O[C@H]1[C@@H]2OC(O1)(C)C)OC(=O)c1ccccc1 |
| Title of publication | 3,5-Di-<i>O</i>-benzoyl-1,2-<i>O</i>-isopropylidene-α-<small>D</small>-<i>ribo</i>-hexos-3-ulo-1,4:3,6-difuranose |
| Authors of publication | Zhang, Qiurong; Chen, Xuebin; Zhu, Nan; Jiang, Tengfei; Liu, Hongmin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1800 |
| a | 6.05837 ± 0.0001 Å |
| b | 8.33827 ± 0.00014 Å |
| c | 40.9992 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2071.13 ± 0.06 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 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 | 0.0376 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181229 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/07. |
2230797.cif 2230797.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230797.cif 2230797.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230797.cif 2230797.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. | 2230797.cif 2230797.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230797.cif 2230797.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230797.cif 2230797.hkl |
| 23115 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230797 via cif-deposit CGI script. |
2230797.cif |
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Users of the data should acknowledge the original authors of the
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