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Information card for entry 2237769
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| Coordinates | 2237769.cif |
|---|---|
| Structure factors | 2237769.hkl |
| Original IUCr paper | HTML |
| Chemical name | 8,11,24-Trioxa-21-thia-19-azapentacyclo[16.6.0.0^2,7^.0^12,17^.0^19,23^]tetracosa-2(7),3,5,12,14,16-hexaene |
|---|---|
| Formula | C19 H19 N O3 S |
| Calculated formula | C19 H19 N O3 S |
| SMILES | c12ccccc1[C@H]1[C@H](c3ccccc3OCCO2)O[C@@H]2CSCN12.c12ccccc1[C@@H]1[C@@H](c3ccccc3OCCO2)O[C@H]2CSCN12 |
| Title of publication | 8,11,24-Trioxa-21-thia-19-azapentacyclo[16.6.0.0^2,7^.0^12,17^.0^19,23^]tetracosa-2(7),3,5,12,14,16-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 | o898 |
| a | 10.725 ± 0.005 Å |
| b | 10.405 ± 0.005 Å |
| c | 14.93 ± 0.005 Å |
| α | 90° |
| β | 100.262 ± 0.005° |
| γ | 90° |
| Cell volume | 1639.4 ± 1.2 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 | 0.0812 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1302 |
| Weighted residual factors for all reflections included in the refinement | 0.1487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
2237769.cif 2237769.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. |
2237769.cif 2237769.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. |
2237769.cif 2237769.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237769.cif 2237769.hkl |
| 86433 | 2013-07-11 | cif/ Adding structures of 2237769 via cif-deposit CGI script. |
2237769.cif |
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Users of the data should acknowledge the original authors of the
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