Information card for entry 4114412

Structure parameters

• Common name: frowh02
• Chemical name: 4a
• Formula: C19 H22 O7
• Calculated formula: C19 H22 O7
• SMILES: [C@@H]1(C(=O)C2=C(CCCO2)[C@@H]1c1c(cc(cc1OC)OC)OC)C(=O)OC.[C@H]1(C(=O)C2=C(CCCO2)[C@H]1c1c(cc(cc1OC)OC)OC)C(=O)OC
• Title of publication: Polarizing the Nazarov Cyclization: Efficient Catalysis under Mild Conditions
• Authors of publication: Wei He; Xiufeng Sun; Alison J. Frontier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14278 - 14279
• a: 10.1639 ± 0.0019 Å
• b: 12.296 ± 0.002 Å
• c: 14.944 ± 0.003 Å
• α: 90°
• β: 109.88 ± 0.01°
• γ: 90°
• Cell volume: 1756.3 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No