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Information card for entry 2017895
Preview
| Coordinates | 2017895.cif |
|---|---|
| Structure factors | 2017895.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (6aS,9S,10aR)-11,11-dimethyl-5,5-dioxo-2,3,8,9-tetrahydro-6<i>H</i>-6a,9- methanooxazaolo[2,3-<i>i</i>][2,1]benzisothiazol-10(7<i>H</i>)-one |
|---|---|
| Formula | C12 H17 N O4 S |
| Calculated formula | C12 H17 N O4 S |
| SMILES | O1CCN2S(=O)(=O)C[C@]34CC[C@H](C(=O)[C@@]123)C4(C)C |
| Title of publication | Four novel spirooxazacamphorsultam derivatives |
| Authors of publication | Wilke, Burkhardt I.; Goodenough, Angela K.; Bausch, Cory C.; Cline, Erika N.; Abrams, M. Leigh; Fayer, Effrat L.; Swenson, Dale C.; Cermak, Diana M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o600 - o605 |
| a | 7.7873 ± 0.0009 Å |
| b | 7.1895 ± 0.0008 Å |
| c | 11.1111 ± 0.0012 Å |
| α | 90° |
| β | 99.274 ± 0.005° |
| γ | 90° |
| Cell volume | 613.94 ± 0.12 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0686 |
| Weighted residual factors for all reflections included in the refinement | 0.0715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017895.cif 2017895.hkl |
| 201957 | 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. |
2017895.cif 2017895.hkl |
| 180847 | 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 2/01/78. |
2017895.cif 2017895.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. |
2017895.cif 2017895.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017895.cif 2017895.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. | 2017895.cif 2017895.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017895.cif 2017895.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017895.cif 2017895.hkl |
| 5760 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2017886, 2017887, 2017888, 2017889, 2017890, 2017891, 2017892, 2017893, 2017894, 2017895 via cif-deposit CGI script. |
2017895.cif |
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Users of the data should acknowledge the original authors of the
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