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Information card for entry 2231613
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| Coordinates | 2231613.cif |
|---|---|
| Structure factors | 2231613.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6-Deoxy-3,4-<i>O</i>-isopropylidene-2-<i>C</i>-methyl-L-galactono-1,5-lactone |
|---|---|
| Formula | C10 H16 O5 |
| Calculated formula | C10 H16 O5 |
| SMILES | O=C1O[C@H]([C@H]2OC(O[C@H]2[C@@]1(O)C)(C)C)C |
| Title of publication | 6-Deoxy-3,4-<i>O</i>-isopropylidene-2-<i>C</i>-methyl-<small>L</small>-galactono-1,5-lactone |
| Authors of publication | Jenkinson, Sarah F.; Parry, Loren L.; Wilson, Francis X.; Fleet, George W. J.; Watkin, David J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2531 - o2532 |
| a | 6.1132 ± 0.0002 Å |
| b | 12.2963 ± 0.0004 Å |
| c | 14.6367 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1100.24 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0566 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections | 0.0895 |
| Weighted residual factors for significantly intense reflections | 0.083 |
| Weighted residual factors for all reflections included in the refinement | 0.0895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8894 |
| 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. |
2231613.cif 2231613.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. |
2231613.cif 2231613.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. |
2231613.cif 2231613.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231613.cif 2231613.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. | 2231613.cif 2231613.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231613.cif 2231613.hkl |
| 27743 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231613 via cif-deposit CGI script. |
2231613.cif |
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Users of the data should acknowledge the original authors of the
structural data.