Information card for entry 2239807

Structure parameters

• Common name: pelanserin
• Chemical name: 3-[3-(4-Phenylpiperazin-1-yl)propyl]quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C21 H24 N4 O2
• Calculated formula: C21 H24 N4 O2
• SMILES: N1(C(=O)Nc2ccccc2C1=O)CCCN1CCN(CC1)c1ccccc1
• Title of publication: Pelanserin: 3-[3-(4-phenylpiperazin-1-yl)propyl]quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Aguirre Hernández, Gerardo; Somanathan, Ratnasamy; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o878
• a: 15.7531 ± 0.0017 Å
• b: 5.4345 ± 0.001 Å
• c: 22.756 ± 0.003 Å
• α: 90°
• β: 104.506 ± 0.009°
• γ: 90°
• Cell volume: 1886 ± 0.5 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• 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: 0.2034
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes