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Information card for entry 2234347
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| Coordinates | 2234347.cif |
|---|---|
| Structure factors | 2234347.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | (<i>R</i>)-Doxylaminium (<i>R</i>,<i>R</i>)-tartrate |
|---|---|
| Chemical name | (<i>R</i>)-dimethyl{2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethyl}azanium (<i>R</i>,<i>R</i>)-3-carboxy-2,3-dihydroxypropanoate |
| Formula | C21 H28 N2 O7 |
| Calculated formula | C21 H28 N2 O7 |
| SMILES | [C@@](C)(c1ccccc1)(c1ncccc1)OCC[NH+](C)C.C(=O)([O-])[C@H](O)[C@@H](O)C(=O)O |
| Title of publication | (<i>R</i>)-Doxylaminium (<i>R</i>,<i>R</i>)-tartrate |
| Authors of publication | Dayananda, A.S.; Dutkiewicz, Grzegorz; Yathirajan, H. S.; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1054 - o1055 |
| a | 7.4419 ± 0.0004 Å |
| b | 18.4394 ± 0.0008 Å |
| c | 8.3517 ± 0.0004 Å |
| α | 90° |
| β | 108.301 ± 0.005° |
| γ | 90° |
| Cell volume | 1088.09 ± 0.1 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234347.cif 2234347.hkl |
| 181265 | 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 2/23/43. |
2234347.cif 2234347.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234347.cif 2234347.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234347.cif 2234347.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. | 2234347.cif 2234347.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234347.cif 2234347.hkl |
| 55618 | 2012-05-05 | cif/ Adding structures of 2234347 via cif-deposit CGI script. |
2234347.cif |
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Users of the data should acknowledge the original authors of the
structural data.