Information card for entry 4031308

Structure parameters

• Formula: C19 H24 B F4 N3 O
• Calculated formula: C19 H24 B F4 N3 O
• SMILES: [C@]12([C@@H]3[C@H]([C@@H](CC1)C2(C)C)n1c(CO3)n[n+](c1)c1ccccc1)C.[B](F)(F)(F)[F-]
• Title of publication: Enantioselective Synthesis of Chromanones Bearing Quaternary Substituted Stereocenters Catalyzed by (1R)-Camphor-Derived N-Heterocyclic Carbenes.
• Authors of publication: Rafiński, Zbigniew; Kozakiewicz, Anna
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7468 - 7476
• a: 6.874 ± 0.001 Å
• b: 7.057 ± 0.001 Å
• c: 21.567 ± 0.004 Å
• α: 95.44 ± 0.03°
• β: 96.09 ± 0.03°
• γ: 110.21 ± 0.03°
• Cell volume: 966.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1616
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2468
• Weighted residual factors for all reflections included in the refinement: 0.304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No