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Information card for entry 2017603
Preview
| Coordinates | 2017603.cif |
|---|---|
| Structure factors | 2017603.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-exo-(4-bromophenyl)-7-chloro-2,3,4,5- tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine |
|---|---|
| Formula | C16 H13 Br Cl N O |
| Calculated formula | C16 H13 Br Cl N O |
| SMILES | N12[C@@H](C[C@@H](Cc3cc(Cl)ccc13)O2)c1ccc(Br)cc1.N12[C@H](C[C@H](Cc3cc(Cl)ccc13)O2)c1ccc(Br)cc1 |
| Title of publication | Five 2-aryl-substituted tetrahydro-1,4-epoxy-1-benzazepines: isolated molecules and hydrogen-bonded chains and sheets |
| Authors of publication | Gómez, Sandra L.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o233 - o240 |
| a | 15.3626 ± 0.0016 Å |
| b | 11.5436 ± 0.0013 Å |
| c | 7.8832 ± 0.0013 Å |
| α | 90° |
| β | 96.08 ± 0.011° |
| γ | 90° |
| Cell volume | 1390.1 ± 0.3 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 | 0.0738 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
2017603.cif 2017603.hkl |
| 180845 | 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 2/01/76. |
2017603.cif 2017603.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. |
2017603.cif 2017603.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017603.cif 2017603.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. | 2017603.cif 2017603.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017603.cif 2017603.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2017603.cif 2017603.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2017603.cif 2017603.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2017603.cif |
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Users of the data should acknowledge the original authors of the
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