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Information card for entry 2237336
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| Coordinates | 2237336.cif |
|---|---|
| Structure factors | 2237336.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Orphenadrinium dihydrogen citrate |
|---|---|
| Chemical name | <i>N</i>,<i>N</i>-Dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanaminium 2-carboxylatomethyl-2-hydroxybutanedioic acid |
| Formula | C24 H31 N O8 |
| Calculated formula | C24 H31 N O8 |
| SMILES | O(C(c1ccccc1)c1c(cccc1)C)CC[NH+](C)C.O=C(O)CC(O)(CC(=O)O)C(=O)[O-] |
| Title of publication | Orphenadrinium dihydrogen citrate |
| Authors of publication | Kaur, Manpreet; Jasinski, Jerry P.; Keeley, Amanda C.; Yathirajan, H. S.; Siddaraju, B. P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o248 |
| a | 9.9515 ± 0.0008 Å |
| b | 10.7382 ± 0.0009 Å |
| c | 12.625 ± 0.001 Å |
| α | 98.863 ± 0.007° |
| β | 104.391 ± 0.007° |
| γ | 111.498 ± 0.008° |
| Cell volume | 1170 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0633 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1511 |
| Weighted residual factors for all reflections included in the refinement | 0.1607 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2237336.cif 2237336.hkl |
| 181295 | 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 2/23/73. |
2237336.cif 2237336.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. |
2237336.cif 2237336.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. | 2237336.cif 2237336.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237336.cif 2237336.hkl |
| 75347 | 2013-03-09 | cif/ Adding structures of 2237336 via cif-deposit CGI script. |
2237336.cif |
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Users of the data should acknowledge the original authors of the
structural data.