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Information card for entry 2300513
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| Coordinates | 2300513.cif |
|---|---|
| Structure factors | 2300513.hkl |
| Original paper (by DOI) | HTML |
| Formula | C32 H39 N O2 |
|---|---|
| Calculated formula | C32 H39 N O2 |
| SMILES | c1ccccc1C(c1ccccc1)OC1CCN(CC1)CCCC(=O)c1ccc(cc1)C(C)(C)C |
| Title of publication | Crystal structure analysis of ebastine [4-(4-benzhydryloxy-1-piperidyl)-1-(4-<i>tert</i>-butylphenyl) butan-1-one]: an oral histamine antagonist |
| Authors of publication | Sharma, Ranjana; Prasher, Dixit; Tiwari, R. K. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2015 |
| Journal volume | 48 |
| Journal issue | 4 |
| a | 16.589 ± 0.0012 Å |
| b | 10.9575 ± 0.0008 Å |
| c | 16.6795 ± 0.0011 Å |
| α | 90° |
| β | 113.623 ± 0.002° |
| γ | 90° |
| Cell volume | 2777.8 ± 0.3 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 | 0.0849 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Weighted residual factors for all reflections included in the refinement | 0.1549 |
| 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 |
|---|---|---|---|
| 181919 (current) | 2016-04-06 | hkl/2/30/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/30/05 |
2300513.cif 2300513.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2300513.cif 2300513.hkl |
| 140999 | 2015-07-08 | cif/ hkl/ Adding structures of 2300513 via cif-deposit CGI script. |
2300513.cif 2300513.hkl |
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Users of the data should acknowledge the original authors of the
structural data.