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Information card for entry 2232531
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| Coordinates | 2232531.cif |
|---|---|
| Structure factors | 2232531.hkl |
| Original IUCr paper | HTML |
| Common name | paliperidone |
|---|---|
| Chemical name | 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9- hydroxy-2-methyl-1,6,7,8,9,9a-hexahydropyrido[1,2-<i>a</i>]pyrimidin-4-one |
| Formula | C23 H27 F N4 O3 |
| Calculated formula | C23 H27 F N4 O3 |
| Title of publication | Paliperidone: 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-1,6,7,8,9,9a-hexahydropyrido[1,2-<i>a</i>]pyrimidin-4-one |
| Authors of publication | Betz, Richard; Gerber, Thomas; Hosten, Eric; Dayananda, Alaloor S.; Yathirajan, Hemmige S.; Thomas, Saji |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2945 - o2946 |
| a | 6.8537 ± 0.0001 Å |
| b | 21.5613 ± 0.0005 Å |
| c | 15.3472 ± 0.0003 Å |
| α | 90° |
| β | 113.857 ± 0.001° |
| γ | 90° |
| Cell volume | 2074.15 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1191 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181247 (current) | 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 2/23/25. |
2232531.cif 2232531.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. |
2232531.cif 2232531.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232531.cif 2232531.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. | 2232531.cif 2232531.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232531.cif 2232531.hkl |
| 31205 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232531 via cif-deposit CGI script. |
2232531.cif |
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Users of the data should acknowledge the original authors of the
structural data.