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Information card for entry 2230182
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| Coordinates | 2230182.cif |
|---|---|
| Structure factors | 2230182.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>)-2-Phenyl-4-propyl-\ 3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-epithioisoindole-1,3-dione 8-oxide |
|---|---|
| Formula | C17 H17 N O3 S |
| Calculated formula | C17 H17 N O3 S |
| SMILES | O=C1N(C(=O)[C@@H]2[C@@]3(C=C[C@H]([C@H]12)S3=O)CCC)c1ccccc1 |
| Title of publication | (3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>)-2-Phenyl-4-propyl-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-epithioisoindole-1,3-dione 8-oxide |
| Authors of publication | Demircan, Aydın; Şahin, Ertan; Beyazova, Gözde; Karaaslan, Muhsin; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1085 - o1086 |
| a | 7.7712 ± 0.0003 Å |
| b | 10.8413 ± 0.0003 Å |
| c | 18.9762 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1598.74 ± 0.08 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181223 (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 2/23/01. |
2230182.cif 2230182.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. |
2230182.cif 2230182.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230182.cif 2230182.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. | 2230182.cif 2230182.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230182.cif 2230182.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230182.cif 2230182.hkl |
| 20261 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230182 via cif-deposit CGI script. |
2230182.cif |
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Users of the data should acknowledge the original authors of the
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