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Information card for entry 2017945
Preview
| Coordinates | 2017945.cif |
|---|---|
| Structure factors | 2017945.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 9,9-dimethyl-2,4,8,10-tetraoxa-3λ^4^-thiaspiro[5.5]undecan-3-one |
|---|---|
| Formula | C8 H14 O5 S |
| Calculated formula | C8 H14 O5 S |
| SMILES | C12(COC(C)(C)OC1)COS(OC2)=O |
| Title of publication | The mixed diol‒dithiol 2,2-bis(sulfanylmethyl)propane-1,3-diol: characterization of key intermediates on a new synthetic pathway |
| Authors of publication | Simmons, Trevor R.; Pickett, Christopher J.; Wright, Joseph A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o1 - o5 |
| a | 13.1287 ± 0.001 Å |
| b | 6.0588 ± 0.0005 Å |
| c | 12.5024 ± 0.0012 Å |
| α | 90° |
| β | 98.135 ± 0.008° |
| γ | 90° |
| Cell volume | 984.49 ± 0.15 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0766 |
| Weighted residual factors for all reflections included in the refinement | 0.0792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2017945.cif 2017945.hkl |
| 180848 | 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 2/01/79. |
2017945.cif 2017945.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. |
2017945.cif 2017945.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017945.cif 2017945.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. | 2017945.cif 2017945.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017945.cif 2017945.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017945.cif 2017945.hkl |
| 9289 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 2017943, 2017944, 2017945, 2017946 via cif-deposit CGI script. |
2017945.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.