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Information card for entry 2236216
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| Coordinates | 2236216.cif |
|---|---|
| Structure factors | 2236216.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-Benzylpiperidin-4-one <i>O</i>-(2-bromobenzyl)oxime |
|---|---|
| Formula | C19 H21 Br N2 O |
| Calculated formula | C19 H21 Br N2 O |
| SMILES | Brc1c(CO/N=C2\CCN(CC2)Cc2ccccc2)cccc1 |
| Title of publication | 1-Benzylpiperidin-4-one <i>O</i>-(2-bromobenzyl)oxime |
| Authors of publication | Moreno-Fuquen, Rodolfo; Loaiza, Alix E.; Diaz-Velandia, John; Kennedy, Alan R.; Morrison, Catriona A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o3039 |
| a | 21.1586 ± 0.0005 Å |
| b | 5.6731 ± 0.0002 Å |
| c | 14.6425 ± 0.0004 Å |
| α | 90° |
| β | 103.037 ± 0.003° |
| γ | 90° |
| Cell volume | 1712.31 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0561 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236216.cif 2236216.hkl |
| 181284 | 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 2/23/62. |
2236216.cif 2236216.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236216.cif 2236216.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236216.cif 2236216.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. | 2236216.cif 2236216.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. |
2236216.cif 2236216.hkl |
| 69785 | 2012-12-21 | cif/ Adding structures of 2236216 via cif-deposit CGI script. |
2236216.cif |
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Users of the data should acknowledge the original authors of the
structural data.