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Information card for entry 2018848
Preview
| Coordinates | 2018848.cif |
|---|---|
| Structure factors | 2018848.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>RS</i>,4<i>SR</i>)-2-(5-Methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-epoxy-naphtho[1,2-<i>b</i>]azepine |
|---|---|
| Formula | C19 H17 N O S |
| Calculated formula | C19 H17 N O S |
| SMILES | N12[C@H](C[C@H](Cc3ccc4ccccc4c13)O2)c1sc(cc1)C.N12[C@@H](C[C@@H](Cc3ccc4ccccc4c13)O2)c1sc(cc1)C |
| Title of publication | Three closely related thienyl-substituted 1,4-epoxynaphtho[1,2-<i>b</i>]azepines: hydrogen-bonded assembly in one, two and three dimensions |
| Authors of publication | Yépes, Andrés F.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | 307 - 312 |
| a | 16.165 ± 0.002 Å |
| b | 5.2505 ± 0.0003 Å |
| c | 20.041 ± 0.0019 Å |
| α | 90° |
| β | 118.813 ± 0.009° |
| γ | 90° |
| Cell volume | 1490.4 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1183 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018848.cif 2018848.hkl |
| 180857 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/88. |
2018848.cif 2018848.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018848.cif 2018848.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. |
2018848.cif 2018848.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018848.cif 2018848.hkl |
| 78886 | 2013-04-02 | cif/ Adding structures of 2018847, 2018848, 2018849 via cif-deposit CGI script. |
2018848.cif |
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Users of the data should acknowledge the original authors of the
structural data.