Information card for entry 4515708

Structure parameters

• Formula: C19 H17 Br O3
• Calculated formula: C19 H17 Br O3
• SMILES: Brc1ccc(/C=C/C(=O)C2=CC[C@]3(OC)C=CC(=O)C[C@H]23)cc1
• Title of publication: Enantioselective Construction of Bicyclic Pyran and Hydrindane Scaffolds via Intramolecular Rauhut‒Currier Reactions Catalyzed by Thiourea-Phosphines
• Authors of publication: Li, Kaizhi; Jin, Zhichao; Chan, Wai-Lun; Lu, Yixin
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 8810
• a: 8.8312 ± 0.0004 Å
• b: 11.2095 ± 0.0006 Å
• c: 16.7904 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1662.14 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.02
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No