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Information card for entry 2238602
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| Coordinates | 2238602.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Chloro-2-[(4-nitrophenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole |
|---|---|
| Chemical name | (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Chloro-2-[(4-nitrophenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole |
| Formula | C14 H13 Cl N2 O5 S |
| Calculated formula | C14 H13 Cl N2 O5 S |
| SMILES | c1(ccc(cc1)N(=O)=O)S(=O)(=O)N1C[C@]23C=C[C@H](C[C@]2(C1)Cl)O3.c1(ccc(cc1)N(=O)=O)S(=O)(=O)N1C[C@@]23C=C[C@@H](C[C@@]2(C1)Cl)O3 |
| Title of publication | (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Chloro-2-[(4-nitrophenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole |
| Authors of publication | Temel, Ersin; Demircan, Aydın; Kandemir, Muhammet Kasım; Çolak, Medine; Büyükgüngör, Orhan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 10 |
| Pages of publication | o1551 - o1552 |
| a | 7.5193 ± 0.0003 Å |
| b | 9.7278 ± 0.0004 Å |
| c | 20.7616 ± 0.0007 Å |
| α | 90° |
| β | 93.659 ± 0.003° |
| γ | 90° |
| Cell volume | 1515.54 ± 0.1 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 | 0.062 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176798 (current) | 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. |
2238602.cif |
| 89536 | 2013-11-06 | cif/ Adding structures of 2238602 via cif-deposit CGI script. |
2238602.cif |
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Users of the data should acknowledge the original authors of the
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