Information card for entry 4113679

Structure parameters

• Formula: C50 H44 Br N3
• Calculated formula: C50 H44 Br N4
• SMILES: C1c2c(c3ccccc3cc2)c2c(C[N+]31Cc1c(c4c(C3)ccc3c4cccc3)c3ccccc3cc1)ccc1c2cccc1.N#CC.N#CC.[Br-].N#CC
• Title of publication: Design of N-Spiro C2-Symmetric Chiral Quaternary Ammonium Bromides as Novel Chiral Phase-Transfer Catalysts: Synthesis and Application to Practical Asymmetric Synthesis of α-Amino Acids
• Authors of publication: Takashi Ooi; Minoru Kameda; Keiji Maruoka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 5139 - 5151
• a: 14.6723 ± 0.0009 Å
• b: 25.127 ± 0.001 Å
• c: 10.839 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3996 ± 0.3 ų
• Cell temperature: 288.2 K
• Number of distinct elements: 4
• Space group number: 24
• Hermann-Mauguin space group symbol: I 21 21 21
• Hall space group symbol: I 2b 2c
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No