Information card for entry 1504571

Structure parameters

• Formula: C15 H16 Br N O
• Calculated formula: C15 H16 Br N O
• SMILES: Brc1ccc(C2=CC(=O)C[C@@]3(N2CCC3)C)cc1
• Title of publication: Enantioselective synthesis of indolizidines bearing quaternary substituted stereocenters via rhodium-catalyzed [2+2+2] cycloaddition of alkenyl isocyanates and terminal alkynes.
• Authors of publication: Lee, Ernest E.; Rovis, Tomislav
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1231 - 1234
• a: 6.7025 ± 0.0003 Å
• b: 6.7025 ± 0.0003 Å
• c: 59.243 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2661.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No