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Information card for entry 2230350
Preview
| Coordinates | 2230350.cif |
|---|---|
| Structure factors | 2230350.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Bromo-2-methylsulfonyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole |
|---|---|
| Formula | C9 H12 Br N O3 S |
| Calculated formula | C9 H12 Br N O3 S |
| SMILES | [C@@]12(C[C@@H]3C=C[C@@]1(CN(C2)S(=O)(=O)C)O3)Br.[C@]12(C[C@H]3C=C[C@]1(CN(C2)S(=O)(=O)C)O3)Br |
| Title of publication | (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Bromo-2-methylsulfonyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole |
| Authors of publication | Temel, Ersin; Demircan, Aydın; Arslan, Hakan; Büyükgüngör, Orhan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1304 - o1305 |
| a | 5.9478 ± 0.0007 Å |
| b | 9.5869 ± 0.001 Å |
| c | 10.7775 ± 0.0011 Å |
| α | 114.307 ± 0.008° |
| β | 90.481 ± 0.009° |
| γ | 97.812 ± 0.009° |
| Cell volume | 553.46 ± 0.11 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181225 (current) | 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 2/23/03. |
2230350.cif 2230350.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. |
2230350.cif 2230350.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2230350.cif 2230350.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230350.cif 2230350.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. | 2230350.cif 2230350.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230350.cif 2230350.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230350.cif 2230350.hkl |
| 22330 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230350 via cif-deposit CGI script. |
2230350.cif |
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Users of the data should acknowledge the original authors of the
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