Information card for entry 1520657

Structure parameters

• Formula: C18 H17 Br O5
• Calculated formula: C18 H17 Br O5
• SMILES: Brc1ccc(cc1)/C=C1\OC2=C([C@]1(O)C(=O)OCC)C(=O)CCC2
• Title of publication: Chiral Phosphine-Silver(I) Complex Catalyzed Enantioselective Interrupted Feist-Bénary Reaction with Ynones: The Aldol-Cycloisomerization Cascade.
• Authors of publication: Sinha, Debarshi; Biswas, Arnab; Singh, Vinod K.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 3302 - 3305
• a: 5.6762 ± 0.0006 Å
• b: 10.5443 ± 0.0011 Å
• c: 14.1611 ± 0.0014 Å
• α: 90°
• β: 100.294 ± 0.004°
• γ: 90°
• Cell volume: 833.92 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No