Information card for entry 1570302

Structure parameters

• Formula: C27 H33 F N4 O4
• Calculated formula: C27 H33 F N4 O4
• SMILES: O=c1n2c(nc(c1CCN1CCC(c3noc4c3ccc(F)c4)CC1)C)C(OC(=O)CCC)CCC2
• Title of publication: The role of alkyl chain length in the melt and solution crystallization of paliperidone aliphatic prodrugs.
• Authors of publication: Chen, An; Cai, Peishan; Peng, Yayun; Guo, Minshan; Su, Yuan; Cai, Ting
• Journal of publication: IUCrJ
• Year of publication: 2024
• Journal volume: 11
• Journal issue: Pt 1
• Pages of publication: 23 - 33
• a: 23.295 ± 0.004 Å
• b: 10.179 ± 0.002 Å
• c: 10.6479 ± 0.0019 Å
• α: 90°
• β: 97.284 ± 0.006°
• γ: 90°
• Cell volume: 2504.5 ± 0.8 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.1746
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.2334
• Weighted residual factors for all reflections included in the refinement: 0.2707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No