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Information card for entry 2240727
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| Coordinates | 2240727.cif |
|---|---|
| Structure factors | 2240727.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Methyl-1,2,3,4-tetrahydroquinolin-4-yl)azepan-2-one |
|---|---|
| Formula | C16 H22 N2 O |
| Calculated formula | C16 H22 N2 O |
| SMILES | O=C1N([C@@H]2C[C@@H](Nc3c2cccc3)C)CCCCC1.O=C1N([C@H]2C[C@H](Nc3c2cccc3)C)CCCCC1 |
| Title of publication | Crystal structure of <i>cis</i>-1-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)azepan-2-one |
| Authors of publication | Pradeep, P. S.; Naveen, S.; Kumara, M. N.; Mahadevan, K. M.; Lokanath, N. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o981 - o982 |
| a | 9.164 ± 0.0017 Å |
| b | 13.1687 ± 0.0018 Å |
| c | 11.988 ± 0.002 Å |
| α | 90° |
| β | 96.825 ± 0.011° |
| γ | 90° |
| Cell volume | 1436.4 ± 0.4 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1349 |
| Weighted residual factors for all reflections included in the refinement | 0.1392 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240727.cif 2240727.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240727.cif 2240727.hkl |
| 136887 | 2015-05-18 | cif/ hkl/ Adding structures of 2240727 via cif-deposit CGI script. |
2240727.cif 2240727.hkl |
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Users of the data should acknowledge the original authors of the
structural data.