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Information card for entry 2230960
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| Coordinates | 2230960.cif |
|---|---|
| Structure factors | 2230960.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2,6-Anhydro-1,3-di-<i>O</i>-benzyl-D-mannitol |
|---|---|
| Formula | C20 H24 O5 |
| Calculated formula | C20 H24 O5 |
| SMILES | O(C[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OCc1ccccc1)Cc1ccccc1 |
| Title of publication | 2,6-Anhydro-1,3-di-<i>O</i>-benzyl-<small>D</small>-mannitol |
| Authors of publication | de Siqueira, Edmilson Clarindo; Doboszewski, Bogdan; McGarrah, James; Nazarenko, Alexander Y. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1653 - o1654 |
| a | 5.6584 ± 0.001 Å |
| b | 7.961 ± 0.0012 Å |
| c | 19.808 ± 0.004 Å |
| α | 90° |
| β | 91.968 ± 0.006° |
| γ | 90° |
| Cell volume | 891.8 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.0815 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230960.cif 2230960.hkl |
| 181231 | 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 2/23/09. |
2230960.cif 2230960.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. |
2230960.cif 2230960.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230960.cif 2230960.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. | 2230960.cif 2230960.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230960.cif 2230960.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230960.cif 2230960.hkl |
| 23290 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230960 via cif-deposit CGI script. |
2230960.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.