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Information card for entry 2239985
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| Coordinates | 2239985.cif |
|---|---|
| Structure factors | 2239985.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-(3-Ethyl-1-methyl-2,6-diphenylpiperidin-4-ylidene)amino phenyl carbonate |
|---|---|
| Formula | C27 H28 N2 O3 |
| Calculated formula | C27 H28 N2 O3 |
| SMILES | O(/N=C/1C[C@H](N([C@H]([C@@H]1CC)c1ccccc1)C)c1ccccc1)C(=O)Oc1ccccc1.O(/N=C/1C[C@@H](N([C@@H]([C@H]1CC)c1ccccc1)C)c1ccccc1)C(=O)Oc1ccccc1 |
| Title of publication | Crystal structures of (<i>E</i>)-(3-ethyl-1-methyl-2,6-diphenylpiperidin-4-ylidene)amino phenyl carbonate and (<i>E</i>)-(3-isopropyl-1-methyl-2,6-diphenylpiperidin-4-ylidene)amino phenyl carbonate |
| Authors of publication | Raghuvarman, B.; Sivakumar, R.; Thanikachalam, V.; Aravindhan, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 199 - 202 |
| a | 9.3844 ± 0.0005 Å |
| b | 17.8121 ± 0.0008 Å |
| c | 14.4077 ± 0.0007 Å |
| α | 90° |
| β | 107.216 ± 0.002° |
| γ | 90° |
| Cell volume | 2300.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0819 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239985.cif 2239985.hkl |
| 181318 | 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 2/23/99. |
2239985.cif 2239985.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. |
2239985.cif 2239985.hkl |
| 123948 | 2014-09-18 | cif/ hkl/ Adding structures of 2239985, 2239986 via cif-deposit CGI script. |
2239985.cif 2239985.hkl |
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Users of the data should acknowledge the original authors of the
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