Information card for entry 4113678

Structure parameters

• Formula: C63 H50 Cl2 F12 N O4 P
• Calculated formula: C63 H50 Cl2 F12 N O4 P
• SMILES: ClCCl.[P](F)(F)(F)(F)(F)[F-].Fc1cc(c2c3C[N+]4(Cc5c(cc6ccccc6c5c3c3c(c2)cccc3)c2cc(F)c(F)c(F)c2)Cc2ccc3ccccc3c2c2c(C4)ccc3ccccc23)cc(F)c1F.O.O.O.O.c1ccccc1
• 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: 11.0133 ± 0.0004 Å
• b: 15.2191 ± 0.0008 Å
• c: 34.881 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5846.5 ± 0.5 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 7
• 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: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.486
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No