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Information card for entry 2241223
Preview
| Coordinates | 2241223.cif |
|---|---|
| Structure factors | 2241223.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | {[2-Hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}dimethylammonium benzoate |
|---|---|
| Formula | C23 H31 N O4 |
| Calculated formula | C23 H31 N O4 |
| SMILES | c1(cccc(c1)[C@@]1(CCCC[C@H]1C[NH+](C)C)O)OC.c1c(cccc1)C(=O)[O-].c1(cccc(c1)[C@]1(CCCC[C@@H]1C[NH+](C)C)O)OC.c1c(cccc1)C(=O)[O-] |
| Title of publication | Crystal structure of {[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}dimethylammonium benzoate |
| Authors of publication | Sheshadri, S. N.; Nagendra, P.; Siddaraju, B. P.; Hemakumar, K. H.; Byrappa, K.; Lokanath, N. K.; Madan Kumar, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o864 - o865 |
| a | 9.013 ± 0.004 Å |
| b | 9.767 ± 0.004 Å |
| c | 12.726 ± 0.006 Å |
| α | 75.008 ± 0.016° |
| β | 89.79 ± 0.02° |
| γ | 76.493 ± 0.016° |
| Cell volume | 1050.3 ± 0.8 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0913 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241223.cif 2241223.hkl |
| 181913 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241223.cif 2241223.hkl |
| 169818 | 2015-10-29 | cif/ hkl/ Adding structures of 2241223 via cif-deposit CGI script. |
2241223.cif 2241223.hkl |
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