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Information card for entry 2231680
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| Coordinates | 2231680.cif |
|---|---|
| Structure factors | 2231680.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Dihydroagarofuran |
|---|---|
| Chemical name | 4α,6α-Dihydroxy-1β-methylsulfonyl-8α,9α-epoxy-2β,12-epoxymethano- β-dihydroagarofuran |
| Formula | C16 H24 O8 S |
| Calculated formula | C16 H24 O8 S |
| SMILES | [C@@]123[C@H]([C@H](C[C@]([C@]41[C@@H]([C@@H]([C@H]1[C@@H]2O1)C(C)(C)O4)O)(C)O)OC3)OS(=O)(=O)C |
| Title of publication | 4α,6α-Dihydroxy-1β-methylsulfonyl-8α,9α-epoxy-2β,12-epoxymethano-β-dihydroagarofuran |
| Authors of publication | Zhang, Jiwen; Gao, Peng; Li, Longbo; Wu, Wenjun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2496 |
| a | 9.53 ± 0.003 Å |
| b | 10.228 ± 0.003 Å |
| c | 17.424 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1698.4 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0489 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
2231680.cif 2231680.hkl |
| 181238 | 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 2/23/16. |
2231680.cif 2231680.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. |
2231680.cif 2231680.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231680.cif 2231680.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. | 2231680.cif 2231680.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231680.cif 2231680.hkl |
| 27811 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231680 via cif-deposit CGI script. |
2231680.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.