Information card for entry 4108094

Structure parameters

• Formula: C58 H72 F3 N Na O6 P S2
• Calculated formula: C58 H72 F3 N Na O6 P S2
• SMILES: [Na]12([O](CC)CC)([OH2])OS(C(F)(F)F)(=NP3(Oc4c(c5c(cc4c4c(cc(cc4C(C)C)C(=C)C)C(C)C)cccc5)c4c(c(cc5c4cccc5)c4c(cc(cc4C(C)C)C(C)C)C(C)C)O3)=[S]2)=[O][Na]2([O](CC)CC)([OH2])OS(C(F)(F)F)(=NP3(Oc4c(c5c(cc4c4c(cc(cc4C(C)C)C(=C)C)C(C)C)cccc5)c4c(c(cc5c4cccc5)c4c(cc(cc4C(C)C)C(C)C)C(C)C)O3)=[S]2)=[O]1.CCCCCC
• Title of publication: A Brønsted Acid Catalyst for the Enantioselective Protonation Reaction
• Authors of publication: Cheol Hong Cheon; Hisashi Yamamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 9246 - 9247
• a: 13.01 ± 0.002 Å
• b: 16.696 ± 0.003 Å
• c: 17.141 ± 0.003 Å
• α: 66.982 ± 0.003°
• β: 69.797 ± 0.004°
• γ: 79.001 ± 0.003°
• Cell volume: 3209.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1507
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.768
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No