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Information card for entry 2018485
Preview
| Coordinates | 2018485.cif |
|---|---|
| Structure factors | 2018485.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>RS</i>,4<i>RS</i>)-7-Fluoro-2-(2-phenylethyl)-2,3,4,5-tetrahydro- 1<i>H</i>-1,4-epoxy-1-benzazepine |
|---|---|
| Formula | C18 H18 F N O |
| Calculated formula | C18 H18 F N O |
| SMILES | N12[C@@H](C[C@@H](Cc3cc(F)ccc13)O2)CCc1ccccc1.N12[C@H](C[C@H](Cc3cc(F)ccc13)O2)CCc1ccccc1 |
| Title of publication | (2<i>RS</i>,4<i>RS</i>)-7-Fluoro-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine and (2<i>RS</i>,4<i>RS</i>)-7-chloro-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine are isomorphous but not strictly isostructural |
| 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 | 5 |
| Pages of publication | o195 - o198 |
| a | 9.6285 ± 0.0004 Å |
| b | 11.2875 ± 0.0005 Å |
| c | 13.5147 ± 0.0006 Å |
| α | 90° |
| β | 99.565 ± 0.003° |
| γ | 90° |
| Cell volume | 1448.38 ± 0.11 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 | 0.1073 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180853 (current) | 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. |
2018485.cif 2018485.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. |
2018485.cif 2018485.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018485.cif 2018485.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. | 2018485.cif 2018485.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018485.cif 2018485.hkl |
| 60311 | 2012-06-14 | cif/ Adding structures of 2018485, 2018486 via cif-deposit CGI script. |
2018485.cif |
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Users of the data should acknowledge the original authors of the
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