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Information card for entry 2018435
Preview
| Coordinates | 2018435.cif |
|---|---|
| Structure factors | 2018435.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-<i>exo</i>-(3-methylthiophen-2-yl)-7-trifluoromethoxy-2,3,4,5-tetrahydro- 1,4-epoxy-1<i>H</i>-1-benzazepine |
|---|---|
| Formula | C16 H14 F3 N O2 S |
| Calculated formula | C16 H14 F3 N O2 S |
| SMILES | s1c([C@@H]2N3O[C@H](C2)Cc2cc(OC(F)(F)F)ccc32)c(cc1)C.s1c([C@H]2N3O[C@@H](C2)Cc2cc(OC(F)(F)F)ccc32)c(cc1)C |
| Title of publication | Nine closely related tetrahydro-1,4-epoxy-1-benzazepines carrying pendant heterocyclic substituents: hydrogen-bonded supramolecular assembly in zero, one and two dimensions |
| Authors of publication | Blanco, Maria C.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o131 - o140 |
| a | 16.234 ± 0.003 Å |
| b | 5.6113 ± 0.0005 Å |
| c | 16.665 ± 0.003 Å |
| α | 90° |
| β | 106.143 ± 0.014° |
| γ | 90° |
| Cell volume | 1458.2 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0718 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| 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. |
2018435.cif 2018435.hkl |
| 180853 | 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 2/01/84. |
2018435.cif 2018435.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. |
2018435.cif 2018435.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018435.cif 2018435.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. | 2018435.cif 2018435.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018435.cif 2018435.hkl |
| 51262 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018428, 2018429, 2018430, 2018431, 2018432, 2018433, 2018434, 2018435, 2018436 via cif-deposit CGI script. |
2018435.cif |
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Users of the data should acknowledge the original authors of the
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