Information card for entry 2232531

Structure parameters

• 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 ų
• 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