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Information card for entry 2236835
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| Coordinates | 2236835.cif |
|---|---|
| Structure factors | 2236835.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-Bis(2-ethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one |
|---|---|
| Formula | C24 H29 N O3 |
| Calculated formula | C24 H29 N O3 |
| SMILES | [C@H]1([C@@H]2CCC[C@H]([C@H](c3c(cccc3)OCC)N1)C2=O)c1ccccc1OCC |
| Title of publication | 2,4-Bis(2-ethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one |
| Authors of publication | Park, Dong Ho; Ramkumar, V.; Parthiban, P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3282 |
| a | 9.7981 ± 0.0003 Å |
| b | 13.6139 ± 0.0005 Å |
| c | 16.7098 ± 0.0006 Å |
| α | 74.363 ± 0.002° |
| β | 80.464 ± 0.002° |
| γ | 83.563 ± 0.002° |
| Cell volume | 2111.42 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0911 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1246 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (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 2/23/68. |
2236835.cif 2236835.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2236835.cif 2236835.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236835.cif 2236835.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. | 2236835.cif 2236835.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. |
2236835.cif 2236835.hkl |
| 71086 | 2013-01-18 | cif/ Adding structures of 2236835 via cif-deposit CGI script. |
2236835.cif |
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Users of the data should acknowledge the original authors of the
structural data.