Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229893
Preview
| Coordinates | 2229893.cif |
|---|---|
| Structure factors | 2229893.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Bromo-2-[(4-methylphenyl)sulfonyl]- 1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole |
|---|---|
| Formula | C15 H16 Br N O3 S |
| Calculated formula | C15 H16 Br N O3 S |
| SMILES | [C@H]12C=C[C@@]3(CN(C[C@]3(C1)Br)S(=O)(=O)c1ccc(cc1)C)O2.[C@@H]12C=C[C@]3(CN(C[C@@]3(C1)Br)S(=O)(=O)c1ccc(cc1)C)O2 |
| Title of publication | (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Bromo-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole |
| Authors of publication | Koşar, Başak; Demircan, Aydın; Arslan, Hakan; Büyükgüngör, Orhan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o994 - o995 |
| a | 16.5136 ± 0.0006 Å |
| b | 6.2186 ± 0.0003 Å |
| c | 16.3487 ± 0.0007 Å |
| α | 90° |
| β | 113.802 ± 0.003° |
| γ | 90° |
| Cell volume | 1536.08 ± 0.12 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 6 |
| 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 | 0.069 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/98. |
2229893.cif 2229893.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229893.cif 2229893.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229893.cif 2229893.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. | 2229893.cif 2229893.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229893.cif 2229893.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229893.cif 2229893.hkl |
| 19372 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229893 via cif-deposit CGI script. |
2229893.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.