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Information card for entry 2017987
Preview
| Coordinates | 2017987.cif |
|---|---|
| Structure factors | 2017987.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (2<i>R</i>,3<i>S</i>)-3-(3-hydroxyphenyl)- <i>N</i>,<i>N</i>,2-trimethylpentan-1-aminium chloride |
|---|---|
| Formula | C14 H24 Cl N O |
| Calculated formula | C14 H24 Cl N O |
| SMILES | c1(cccc(c1)O)[C@@H](CC)[C@@H](C)C[NH+](C)C.[Cl-] |
| Title of publication | Four stereoisomers of the novel μ-opioid receptor agonist tapentadol hydrochloride |
| Authors of publication | Ravikumar, Krishnan; Sridhar, Balasubramanian; Pradhan, Nitin; Khunt, Mayur |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o71 - o76 |
| a | 8.8218 ± 0.0006 Å |
| b | 12.1304 ± 0.0008 Å |
| c | 14.0031 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1498.5 ± 0.17 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0313 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017987.cif 2017987.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017987.cif 2017987.hkl |
| 180848 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79. |
2017987.cif 2017987.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017987.cif 2017987.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017987.cif 2017987.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. | 2017987.cif 2017987.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017987.cif 2017987.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2017987.cif 2017987.hkl |
| 12297 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2017985, 2017986, 2017987, 2017988 via cif-deposit CGI script. |
2017987.cif |
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Users of the data should acknowledge the original authors of the
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