Information card for entry 1507451

Structure parameters

• Chemical name: (7R,8aR)-7-phenyl-8a-(trifluoromethyl)hexahydroindolizin-5(1H)-one
• Formula: C12 H18 F3 N O
• Calculated formula: C12 H18 F3 N O
• SMILES: FC(F)(F)[C@@]12N(C(=O)C[C@@H](C1)C(C)C)CCC2
• Title of publication: Synthesis of Optically Active Trifluoromethylated Indolizidine Derivatives via Stereoselective Radical Cyclization
• Authors of publication: Okano, Takashi; Fumoto, Masataka; Kusukawa, Takahiro; Fujita, Makoto
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1571
• a: 5.9581 ± 0.0011 Å
• b: 13.713 ± 0.003 Å
• c: 15.466 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1263.6 ± 0.4 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 0.597
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No