Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2017912
Preview
| Coordinates | 2017912.cif |
|---|---|
| Structure factors | 2017912.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (7aS,10S,11R,11aR)-12,12-dimethyl-6,6-dioxo-3,4,8,9,10,11-hexhydro- 7<i>H</i>-7a-methano- 2<i>H</i>-[1,3]oxazino[2,3-<i>i</i>][2,1]benzisothiazol-11-ol |
|---|---|
| Formula | C13 H21 N O4 S |
| Calculated formula | C13 H21 N O4 S |
| SMILES | O1CCCN2S(=O)(=O)C[C@]34CC[C@H]([C@@H](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 | 16.5474 ± 0.0018 Å |
| b | 7.5668 ± 0.0009 Å |
| c | 11.5945 ± 0.0013 Å |
| α | 90° |
| β | 115.376 ± 0.005° |
| γ | 90° |
| Cell volume | 1311.7 ± 0.3 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0699 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
2017912.cif 2017912.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. |
2017912.cif 2017912.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. |
2017912.cif 2017912.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017912.cif 2017912.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. | 2017912.cif 2017912.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017912.cif 2017912.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017912.cif 2017912.hkl |
| 5770 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2017910, 2017911, 2017912, 2017913, 2017914, 2017915, 2017916, 2017917, 2017918, 2017919 via cif-deposit CGI script. |
2017912.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.