Information card for entry 4024521

Structure parameters

• Formula: C12 H11 F2 N O2
• Calculated formula: C12 H11 F2 N O2
• SMILES: FC1(F)[C@]2(N(C(=O)c3ccccc23)C[C@@H]1C)O.FC1(F)[C@@]2(N(C(=O)c3ccccc23)C[C@H]1C)O
• Title of publication: Fluoride-Catalyzed Addition of PhSCF2SiMe3 to N-Substituted Cyclic Imides Followed by Radical Cyclization: General Synthetic Strategy of gem-Difluoromethylenated 1-Azabicyclic Compounds
• Authors of publication: Teerawut Bootwicha; Duanghathai Panichakul; Chutima Kuhakarn; Samran Prabpai; Palangpon Kongsaeree; Patoomratana Tuchinda; Vichai Reutrakul; Manat Pohmakotr
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3798 - 3805
• a: 10.2395 ± 0.0003 Å
• b: 8.8488 ± 0.0002 Å
• c: 25.3299 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2295.07 ± 0.11 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No