Information card for entry 4123709

Structure parameters

• Formula: C15 H8 Br3 N O2
• Calculated formula: C15 H8 Br3 N O2
• SMILES: Brc1c(c(Br)cc(Br)c1O)c1n(=O)ccc2c1cccc2
• Title of publication: Bifunctional organocatalysts for the enantioselective synthesis of axially chiral isoquinoline N-oxides.
• Authors of publication: Miyaji, Ryota; Asano, Keisuke; Matsubara, Seijiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 21
• Pages of publication: 6766 - 6769
• a: 7.46 ± 0.001 Å
• b: 9.0181 ± 0.0012 Å
• c: 22.359 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1504.2 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No