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Information card for entry 2236805
Preview
| Coordinates | 2236805.cif |
|---|---|
| Structure factors | 2236805.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (5<i>S</i>,11a<i>S</i>)-5-Hydroperoxy-1,5,11,11a- tetrahydro[1]benzothieno[3,2-<i>f</i>]indolizin-3(2<i>H</i>)-one |
|---|---|
| Formula | C14 H13 N O3 S |
| Calculated formula | C14 H13 N O3 S |
| SMILES | C1(=O)CC[C@H]2Cc3c(c4c(cccc4)s3)[C@@H](N12)OO |
| Title of publication | (5<i>S</i>,11a<i>S</i>)-5-Hydroperoxy-1,5,11,11a-tetrahydro[1]benzothieno[3,2-<i>f</i>]indolizin-3(2<i>H</i>)-one |
| Authors of publication | Vrábel, Viktor; Švorc, Ľubomír; Marchalín, Štefan; Šafář, Peter |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3327 - o3328 |
| a | 7.804 ± 0.0005 Å |
| b | 7.98 ± 0.0004 Å |
| c | 10.2903 ± 0.0005 Å |
| α | 90° |
| β | 99.458 ± 0.005° |
| γ | 90° |
| Cell volume | 632.13 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.066 |
| Weighted residual factors for all reflections included in the refinement | 0.068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236805.cif 2236805.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236805.cif 2236805.hkl |
| 181290 | 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 2/23/68. |
2236805.cif 2236805.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. |
2236805.cif 2236805.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236805.cif 2236805.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. | 2236805.cif 2236805.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236805.cif 2236805.hkl |
| 71052 | 2013-01-18 | cif/ Adding structures of 2236805 via cif-deposit CGI script. |
2236805.cif |
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Users of the data should acknowledge the original authors of the
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