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Information card for entry 2234492
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| Coordinates | 2234492.cif |
|---|---|
| Structure factors | 2234492.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3a<i>R</i>*,6<i>S</i>*,7a<i>R</i>*)-7a-Chloro-6-methyl-2-(4- methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1<i>H</i>-isoindole |
|---|---|
| Formula | C16 H18 Cl N O3 S |
| Calculated formula | C16 H18 Cl N O3 S |
| SMILES | C1[C@]2(C=C[C@]3(O2)[C@@]1(CN(C3)S(=O)(=O)c1ccc(cc1)C)Cl)C.C1[C@@]2(C=C[C@@]3(O2)[C@]1(CN(C3)S(=O)(=O)c1ccc(cc1)C)Cl)C |
| Title of publication | (3a<i>R</i>*,6<i>S</i>*,7a<i>R</i>*)-7a-Chloro-6-methyl-2-(4-methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1<i>H</i>-isoindole |
| Authors of publication | Temel, Ersin; Demircan, Aydın; Beyazova, Gözde; Büyükgüngör, Orhan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1102 - o1103 |
| a | 10.0523 ± 0.0005 Å |
| b | 15.5135 ± 0.0006 Å |
| c | 11.2729 ± 0.0006 Å |
| α | 90° |
| β | 114.8 ± 0.004° |
| γ | 90° |
| Cell volume | 1595.84 ± 0.14 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 | 0.047 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181266 (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 2/23/44. |
2234492.cif 2234492.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. |
2234492.cif 2234492.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234492.cif 2234492.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. | 2234492.cif 2234492.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234492.cif 2234492.hkl |
| 55770 | 2012-05-05 | cif/ Adding structures of 2234492 via cif-deposit CGI script. |
2234492.cif |
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Users of the data should acknowledge the original authors of the
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