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Information card for entry 2236165
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| Coordinates | 2236165.cif |
|---|---|
| Structure factors | 2236165.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-Bis(2-bromophenyl)-7-<i>tert</i>-pentyl-3-azabicyclo[3.3.1]nonan-9-one |
|---|---|
| Formula | C25 H29 Br2 N O |
| Calculated formula | C25 H29 Br2 N O |
| SMILES | Brc1c([C@@H]2[C@@H]3CC(C[C@H]([C@H](c4ccccc4Br)N2)C3=O)C(CC)(C)C)cccc1 |
| Title of publication | 2,4-Bis(2-bromophenyl)-7-<i>tert</i>-pentyl-3-azabicyclo[3.3.1]nonan-9-one |
| Authors of publication | Park, Dong Ho; Ramkumar, V.; Parthiban, P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2946 |
| a | 7.7342 ± 0.0007 Å |
| b | 10.6409 ± 0.001 Å |
| c | 15.0924 ± 0.0012 Å |
| α | 105.856 ± 0.004° |
| β | 101.242 ± 0.004° |
| γ | 97.112 ± 0.004° |
| Cell volume | 1151.08 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1351 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1778 |
| Weighted residual factors for all reflections included in the refinement | 0.212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181283 (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 2/23/61. |
2236165.cif 2236165.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2236165.cif 2236165.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236165.cif 2236165.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. | 2236165.cif 2236165.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236165.cif 2236165.hkl |
| 69710 | 2012-12-21 | cif/ Adding structures of 2236165 via cif-deposit CGI script. |
2236165.cif |
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Users of the data should acknowledge the original authors of the
structural data.