Information card for entry 7217903

Structure parameters

• Formula: C34 H30 F4 N2 O2
• Calculated formula: C34 H30 F4 N2 O2
• SMILES: O(C(=O)[C@@H]1[C@@H](N([C@H](C/C1=N\Cc1ccc(F)cc1)c1ccc(F)cc1)Cc1ccc(F)cc1)c1ccc(F)cc1)CC.O(C(=O)[C@H]1[C@H](N([C@@H](C/C1=N\Cc1ccc(F)cc1)c1ccc(F)cc1)Cc1ccc(F)cc1)c1ccc(F)cc1)CC
• Title of publication: Atom and step economic multicomponent synthesis of highly functionalized novel N-alkyl piperidines: structural elucidation through spectral studies and single crystallographic analysis
• Authors of publication: Chinnaraja, Duraisamy; Rajalakshmi, Ramarajan
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 78
• Pages of publication: 41314
• a: 10.9418 ± 0.0014 Å
• b: 10.9774 ± 0.0012 Å
• c: 12.3371 ± 0.0013 Å
• α: 96.606 ± 0.009°
• β: 99.89 ± 0.01°
• γ: 103.363 ± 0.01°
• Cell volume: 1401.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2253
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No