Information card for entry 1512281

Structure parameters

• Formula: C9 H11 B F3 N O4
• Calculated formula: C9 H11 B F3 N O4
• SMILES: FC(F)(F)[C@@H]1C[C@H]1[B]12OC(=O)C[N]1(CC(=O)O2)C.FC(F)(F)[C@H]1C[C@@H]1[B]12OC(=O)C[N]1(CC(=O)O2)C
• Title of publication: Synthesis of trans-2-(Trifluoromethyl)cyclopropanes via Suzuki Reactions with an N-Methyliminodiacetic Acid Boronate.
• Authors of publication: Duncton, Matthew A. J.; Singh, Rajinder
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4284 - 4287
• a: 21.215 ± 0.002 Å
• b: 10.0689 ± 0.0009 Å
• c: 10.6637 ± 0.0009 Å
• α: 90°
• β: 96.454 ± 0.006°
• γ: 90°
• Cell volume: 2263.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.2116
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No