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Information card for entry 2237779
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| Coordinates | 2237779.cif |
|---|---|
| Structure factors | 2237779.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Tosyl-2,3,3a,4,9,9a-hexahydro-1<i>H</i>-benzo[<i>f</i>]isoindol-1-one |
|---|---|
| Formula | C19 H19 N O3 S |
| Calculated formula | C19 H19 N O3 S |
| SMILES | c1cccc2c1C[C@H]1[C@@H](C2)CN(C1=O)S(=O)(=O)c1ccc(cc1)C.c1cccc2c1C[C@@H]1[C@H](C2)CN(C1=O)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | 2-Tosyl-2,3,3a,4,9,9a-hexahydro-1<i>H</i>-benzo[<i>f</i>]isoindol-1-one |
| Authors of publication | Wu, Min; Hu, Yi-Min |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o926 |
| a | 6.4389 ± 0.0008 Å |
| b | 8.4336 ± 0.0011 Å |
| c | 15.4958 ± 0.0012 Å |
| α | 89.312 ± 0.002° |
| β | 87.395 ± 0.003° |
| γ | 81.224 ± 0.002° |
| Cell volume | 830.75 ± 0.16 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1258 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (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 2/23/77. |
2237779.cif 2237779.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. |
2237779.cif 2237779.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237779.cif 2237779.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237779.cif 2237779.hkl |
| 86443 | 2013-07-11 | cif/ Adding structures of 2237779 via cif-deposit CGI script. |
2237779.cif |
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Users of the data should acknowledge the original authors of the
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