Information card for entry 4024522

Structure parameters

• Formula: C13 H13 F2 N O2
• Calculated formula: C13 H13 F2 N O2
• SMILES: [C@]12(O)N(C(=O)c3c2cccc3)CC[C@H](C1(F)F)C.[C@@]12(O)N(C(=O)c3c2cccc3)CC[C@@H](C1(F)F)C
• 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: 12.053 ± 0.0005 Å
• b: 10.2639 ± 0.0003 Å
• c: 10.4166 ± 0.0003 Å
• α: 90°
• β: 112.362 ± 0.002°
• γ: 90°
• Cell volume: 1191.74 ± 0.07 ų
• Cell temperature: 298 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: 0.0714
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.366
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No