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Information card for entry 2238046
Preview
| Coordinates | 2238046.cif |
|---|---|
| Structure factors | 2238046.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 8,13,26-Trioxa-23-thia-21-azapentacyclo[18.6.0.0^2,7^.0^14,19^.0^21,25^]hexacosa-2(7),3,5,14,16,18-hexaene |
|---|---|
| Formula | C21 H23 N O3 S |
| Calculated formula | C21 H23 N O3 S |
| SMILES | S1C[C@H]2O[C@@H]3[C@@H](N2C1)c1c(OCCCCOc2c3cccc2)cccc1.S1C[C@@H]2O[C@H]3[C@H](N2C1)c1c(OCCCCOc2c3cccc2)cccc1 |
| Title of publication | 8,13,26-Trioxa-23-thia-21-azapentacyclo[18.6.0.0^2,7^.0^14,19^.0^21,25^]hexacosa-2(7),3,5,14,16,18-hexaene |
| Authors of publication | Devi, Seenivasan Karthiga; Srinivasan, Thothadri; Purushothaman, Santhanagopalan; Raghunathan, Raghavachary; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o892 |
| a | 9.9858 ± 0.0005 Å |
| b | 17.883 ± 0.0008 Å |
| c | 10.2054 ± 0.0004 Å |
| α | 90° |
| β | 94.663 ± 0.002° |
| γ | 90° |
| Cell volume | 1816.41 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0738 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1312 |
| Weighted residual factors for all reflections included in the refinement | 0.1515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
2238046.cif 2238046.hkl |
| 181302 | 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 2/23/80. |
2238046.cif 2238046.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. |
2238046.cif 2238046.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. |
2238046.cif 2238046.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238046.cif 2238046.hkl |
| 86756 | 2013-07-11 | cif/ Adding structures of 2238046 via cif-deposit CGI script. |
2238046.cif |
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Users of the data should acknowledge the original authors of the
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