Information card for entry 4112628

Structure parameters

• Formula: C152 H112.5 F6 N O4.25 P
• Calculated formula: C152 H102 F6 N O4.25 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].OC(c1c2C[N+]3(Cc4c(c2ccc1)cccc4C(O)(c1cc(cc(c1)c1ccccc1)c1ccccc1)c1cc(cc(c1)c1ccccc1)c1ccccc1)Cc1cc(c2ccccc2c1c1c2ccccc2c(cc1C3)c1cc(cc(c1)c1ccccc1)c1ccccc1)c1cc(cc(c1)c1ccccc1)c1ccccc1)(c1cc(cc(c1)c1ccccc1)c1ccccc1)c1cc(cc(c1)c1ccccc1)c1ccccc1.O=C(C)C.O=C(C)C.O
• Title of publication: Design of New Chiral Phase-Transfer Catalysts with Dual Functions for Highly Enantioselective Epoxidation of α,β-Unsaturated Ketones
• Authors of publication: Takashi Ooi; Daisuke Ohara; Masazumi Tamura; Keiji Maruoka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6844 - 6845
• a: 17.3108 ± 0.0007 Å
• b: 18.1981 ± 0.0009 Å
• c: 40.7902 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12849.9 ± 0.9 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 6
• 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: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No