Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231226
Preview
| Coordinates | 2231226.cif |
|---|---|
| Structure factors | 2231226.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,5-Anhydro-2-deoxy-1,2-<i>C</i>-dichloromethylene-3,4,6-tri-<i>O</i>-\ (4-methoxybenzyl)-D-<i>glycero</i>-D-<i>gulo</i>-hexitol |
|---|---|
| Formula | C31 H34 Cl2 O7 |
| Calculated formula | C31 H34 Cl2 O7 |
| SMILES | [C@H]1([C@H]([C@@H]([C@@H]2[C@@H](C2(Cl)Cl)O1)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC)COCc1ccc(cc1)OC |
| Title of publication | 1,5-Anhydro-2-deoxy-1,2-<i>C</i>-dichloromethylene-3,4,6-tri-<i>O</i>-(4-methoxybenzyl)-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>gulo</i>-hexitol |
| Authors of publication | Kinfe, Henok H.; Moshapo, Paseka T.; Muller, Alfred |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2012 - o2013 |
| a | 5.348 ± 0.0004 Å |
| b | 18.111 ± 0.0014 Å |
| c | 14.823 ± 0.0011 Å |
| α | 90° |
| β | 91.162 ± 0.002° |
| γ | 90° |
| Cell volume | 1435.43 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0236 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for all reflections included in the refinement | 0.0622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
2231226.cif 2231226.hkl |
| 181234 | 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 2/23/12. |
2231226.cif 2231226.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. |
2231226.cif 2231226.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231226.cif 2231226.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. | 2231226.cif 2231226.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231226.cif 2231226.hkl |
| 27139 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231226 via cif-deposit CGI script. |
2231226.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.