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Information card for entry 2231443
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| Coordinates | 2231443.cif |
|---|---|
| Structure factors | 2231443.hkl |
| Original IUCr paper | HTML |
| Common name | Tramadol hydrochloride-Benzoic acid (1/1) |
|---|---|
| Chemical name | [2-hydroxy-2-(3-methoxyphenyl)cyclohexylmethyl]dimethylazanium chloride; benzoic acid |
| Formula | C23 H32 Cl N O4 |
| Calculated formula | C23 H32 Cl N O4 |
| SMILES | O[C@@]1([C@H](C[NH+](C)C)CCCC1)c1cc(OC)ccc1.OC(=O)c1ccccc1.[Cl-].O[C@]1([C@@H](C[NH+](C)C)CCCC1)c1cc(OC)ccc1.OC(=O)c1ccccc1.[Cl-] |
| Title of publication | Tramadol hydrochloride‒benzoic acid (1/1) |
| Authors of publication | Siddaraju, B. P.; Jasinski, Jerry P.; Golen, James A.; Yathirajan, H. S.; Raju, C. R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2351 |
| a | 8.9721 ± 0.0002 Å |
| b | 10.4086 ± 0.0002 Å |
| c | 12.5189 ± 0.0003 Å |
| α | 90° |
| β | 101.646 ± 0.002° |
| γ | 90° |
| Cell volume | 1145.03 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0308 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181236 (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 2/23/14. |
2231443.cif 2231443.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2231443.cif 2231443.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231443.cif 2231443.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. | 2231443.cif 2231443.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231443.cif 2231443.hkl |
| 27568 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231443 via cif-deposit CGI script. |
2231443.cif |
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Users of the data should acknowledge the original authors of the
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