Information card for entry 1506136

Structure parameters

• Formula: C19 H17 Br O3
• Calculated formula: C19 H17 Br O3
• SMILES: Brc1ccc(C(=O)O[C@H](c2c(OC)cccc2CC)C#C)cc1
• Title of publication: Asymmetric total synthesis of (-)-panacene and correction of its relative configuration.
• Authors of publication: Boukouvalas, John; Pouliot, Martin; Robichaud, Joël; MacNeil, Stephen; Snieckus, Victor
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 16
• Pages of publication: 3597 - 3599
• a: 6.365 ± 0.003 Å
• b: 14.361 ± 0.004 Å
• c: 19.468 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1779.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.759
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No