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Information card for entry 2018699
Preview
| Coordinates | 2018699.cif |
|---|---|
| Structure factors | 2018699.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Methyl 4-O-β-<i>D</i>-mannopyranosyl β-<i>D</i>-xylopyranoside |
|---|---|
| Formula | C12 H22 O10 |
| Calculated formula | C12 H22 O10 |
| SMILES | O([C@@H]1OC[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O)[C@H]1O)C |
| Title of publication | Methyl 4-O-β-<small>D</small>-mannopyranosyl β-<small>D</small>-xylopyranoside |
| Authors of publication | Zhang, Wenhui; Oliver, Allen G.; Vu, Henry M.; Duman, John G.; Serianni, Anthony S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o502 - o506 |
| a | 13.1578 ± 0.0006 Å |
| b | 4.6755 ± 0.0002 Å |
| c | 23.4908 ± 0.0011 Å |
| α | 90° |
| β | 95.112 ± 0.002° |
| γ | 90° |
| Cell volume | 1439.39 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0325 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.0792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018699.cif 2018699.hkl |
| 180855 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018699.cif 2018699.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018699.cif 2018699.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018699.cif 2018699.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. | 2018699.cif 2018699.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018699.cif 2018699.hkl |
| 71085 | 2013-01-18 | cif/ Adding structures of 2018699 via cif-deposit CGI script. |
2018699.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.