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Information card for entry 2229325
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| Coordinates | 2229325.cif |
|---|---|
| Structure factors | 2229325.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,4-Bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one |
|---|---|
| Formula | C28 H37 N O3 |
| Calculated formula | C28 H37 N O3 |
| SMILES | CCCCOc1ccc(cc1)[C@@H]1N[C@H](c2ccc(cc2)OCCCC)[C@H]2C(=O)[C@@H]1CCC2 |
| Title of publication | 2,4-Bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one |
| Authors of publication | Parthiban, P.; Ramkumar, V.; Jeong, Yeon Tae |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o635 |
| a | 7.778 ± 0.0005 Å |
| b | 31.457 ± 0.002 Å |
| c | 9.956 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2436 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0933 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1365 |
| Weighted residual factors for all reflections included in the refinement | 0.1634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229325.cif 2229325.hkl |
| 181214 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229325.cif 2229325.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229325.cif 2229325.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229325.cif 2229325.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. | 2229325.cif 2229325.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229325.cif 2229325.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229325.cif 2229325.hkl |
| 17370 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229325 via cif-deposit CGI script. |
2229325.cif |
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Users of the data should acknowledge the original authors of the
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