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Information card for entry 2225411
Preview
| Coordinates | 2225411.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Carvedilol dihydrogen phosphate isopropanol solvate |
|---|---|
| Chemical name | 3-(9<i>H</i>-carbazol-4-yloxy)-2-hydroxy-N-[2-(2- methoxyphenoxy)ethyl]propan-1-aminium dihydrogen phosphate propan-2-ol solvate |
| Formula | C27 H37 N2 O9 P |
| Calculated formula | C27 H37 N2 O9 P |
| SMILES | C(C(COc1cccc2[nH]c3ccccc3c12)O)[NH2+]CCOc1c(cccc1)OC.P(=O)(O)([O-])O.OC(C)C |
| Title of publication | Carvedilol dihydrogen phosphate propan-2-ol solvate from powder diffraction data |
| Authors of publication | Chernyshev, Vladimir V.; Kukushkin, Sergei Yu.; Velikodny, Yurii A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 3 |
| Pages of publication | o613 |
| a | 11.5516 ± 0.0011 Å |
| b | 16.6523 ± 0.0019 Å |
| c | 7.8643 ± 0.0008 Å |
| α | 95.404 ± 0.015° |
| β | 94.635 ± 0.016° |
| γ | 71.247 ± 0.014° |
| Cell volume | 1424.1 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Goodness-of-fit parameter for all reflections | 2.125 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54059 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176789 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225411.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2225411.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225411.cif |
| 26029 | 2011-09-17 | cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names). |
2225411.cif |
| 25271 | 2011-09-10 | cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields. |
2225411.cif |
| 1086 | 2010-04-11 | cif/2/, cif/7/ Depositing CIFs from Acta-Cryst-C-2010_03/, Acta-Cryst-E-2010_03/ and Chem-Comm-2010_12-16/ processing directories. |
2225411.cif |
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