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Information card for entry 2018962
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| Coordinates | 2018962.cif |
|---|---|
| Structure factors | 2018962.hkl |
| Original IUCr paper | HTML |
| Common name | alogliptin benzoate |
|---|---|
| Chemical name | (3<i>R</i>)-1-{3-[(2-Cyanophenyl)methyl]-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}piperidin-3-aminium benzoate |
| Formula | C25 H27 N5 O4 |
| Calculated formula | C25 H27 N5 O4 |
| SMILES | N1(C(=O)N(C(=CC1=O)N1C[C@@H](CCC1)[NH3+])Cc1c(cccc1)C#N)C.c1(ccccc1)C(=O)[O-] |
| Title of publication | Alogliptin and its benzoate salt |
| Authors of publication | Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | 674 - 678 |
| a | 8.0666 ± 0.0002 Å |
| b | 9.8727 ± 0.0002 Å |
| c | 28.4593 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2266.47 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0316 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Weighted residual factors for all reflections included in the refinement | 0.0759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018962.cif 2018962.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018962.cif 2018962.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018962.cif 2018962.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018962.cif 2018962.hkl |
| 86529 | 2013-07-11 | cif/ Adding structures of 2018961, 2018962 via cif-deposit CGI script. |
2018962.cif |
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Users of the data should acknowledge the original authors of the
structural data.