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Information card for entry 1542461
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| Coordinates | 1542461.cif |
|---|---|
| Structure factors | 1542461.hkl |
| Original IUCr paper | HTML |
| Common name | Tramadolium 2-chlorobenzoate |
|---|---|
| Chemical name | [2-Hydroxy-2-(3-methoxyphenyl)cyclohexylmethyl]dimethylammonium 2-chlorobenzoate |
| Formula | C23 H30 Cl N O4 |
| Calculated formula | C23 H30 Cl N O4 |
| SMILES | Clc1c(cccc1)C(=O)[O-].O(c1cccc(c1)[C@]1(O)CCCC[C@H]1C[NH+](C)C)C.Clc1c(cccc1)C(=O)[O-].O(c1cccc(c1)[C@@]1(O)CCCC[C@@H]1C[NH+](C)C)C |
| Title of publication | Tramadolium 2-chlorobenzoate |
| Authors of publication | Sheshadri, S. N.; Nagendra, P.; Siddaraju, B. P.; Byrappa, K.; Lokanath, N. K.; Madan Kumar, S. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | x160014 |
| a | 9.205 ± 0.006 Å |
| b | 9.688 ± 0.007 Å |
| c | 12.943 ± 0.009 Å |
| α | 104.871 ± 0.011° |
| β | 91.465 ± 0.007° |
| γ | 100.983 ± 0.012° |
| Cell volume | 1091.8 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0667 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542461.cif 1542461.hkl |
| 177508 | 2016-03-04 | cif/ Updating files of 1542461 Original log message: Adding full bibliography for 1542461.cif. |
1542461.cif 1542461.hkl |
| 176753 | 2016-02-19 | cif/1/54/ Fixing paper titles for structures from IUCrData journal. |
1542461.cif 1542461.hkl |
| 176517 | 2016-02-17 | cif/ hkl/ Adding structures of 1542461 via cif-deposit CGI script. |
1542461.cif 1542461.hkl |
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Users of the data should acknowledge the original authors of the
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