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Information card for entry 2230425
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| Coordinates | 2230425.cif |
|---|---|
| Structure factors | 2230425.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-Bis(2-ethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one |
|---|---|
| Formula | C25 H31 N O3 |
| Calculated formula | C25 H31 N O3 |
| SMILES | [C@@H]1([C@H]2CC(C[C@@H]([C@@H](c3c(cccc3)OCC)N1)C2=O)C)c1ccccc1OCC |
| Title of publication | 2,4-Bis(2-ethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one |
| Authors of publication | Parthiban, P.; Ramkumar, V.; Park, Dong Ho; Jeong, Yeon Tae |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1475 - o1476 |
| a | 10.3147 ± 0.0006 Å |
| b | 11.8817 ± 0.0006 Å |
| c | 18.7809 ± 0.001 Å |
| α | 90° |
| β | 100.866 ± 0.002° |
| γ | 90° |
| Cell volume | 2260.4 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0767 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181226 (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 2/23/04. |
2230425.cif 2230425.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. |
2230425.cif 2230425.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230425.cif 2230425.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. | 2230425.cif 2230425.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230425.cif 2230425.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230425.cif 2230425.hkl |
| 22410 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230425 via cif-deposit CGI script. |
2230425.cif |
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Users of the data should acknowledge the original authors of the
structural data.