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Information card for entry 2236194
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| Coordinates | 2236194.cif |
|---|---|
| Structure factors | 2236194.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[(Anilino)(2-nitrophenyl)methyl]cyclohexanone |
|---|---|
| Formula | C19 H20 N2 O3 |
| Calculated formula | C19 H20 N2 O3 |
| SMILES | [C@H]1(C(=O)CCCC1)[C@@H](c1c(cccc1)N(=O)=O)Nc1ccccc1.[C@@H]1(C(=O)CCCC1)[C@H](c1c(cccc1)N(=O)=O)Nc1ccccc1 |
| Title of publication | 2-[(Anilino)(2-nitrophenyl)methyl]cyclohexanone |
| Authors of publication | Eftekhari-Sis, Bagher; Mohajer, Sahar; Büyükgüngör, Orhan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2829 |
| a | 9.0535 ± 0.0008 Å |
| b | 11.9947 ± 0.0007 Å |
| c | 17.2267 ± 0.0015 Å |
| α | 90° |
| β | 117.355 ± 0.006° |
| γ | 90° |
| Cell volume | 1661.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.09 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.1601 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| 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. |
2236194.cif 2236194.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. |
2236194.cif 2236194.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236194.cif 2236194.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. | 2236194.cif 2236194.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. |
2236194.cif 2236194.hkl |
| 69761 | 2012-12-21 | cif/ Adding structures of 2236194 via cif-deposit CGI script. |
2236194.cif |
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Users of the data should acknowledge the original authors of the
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