Information card for entry 4105553

Structure parameters

• Formula: C19 H15 N O3
• Calculated formula: C19 H15 N O3
• SMILES: O=C1[C@@]2(C#N)[C@]34C[C@@H](C1)C[C@@]24C=CC1=C3[C@H](OC1)c1ccoc1
• Title of publication: Enantioselective Total Synthesis of (+)-Salvileucalin B
• Authors of publication: Sergiy Levin; Roger R. Nani; Sarah E. Reisman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 774 - 776
• a: 8.6114 ± 0.0004 Å
• b: 14.2075 ± 0.0006 Å
• c: 12.6871 ± 0.0006 Å
• α: 90°
• β: 104.609 ± 0.003°
• γ: 90°
• Cell volume: 1502.04 ± 0.12 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: 0.0565
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.675
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No