Information card for entry 1507037

Structure parameters

• Formula: C17 H15 Br O
• Calculated formula: C17 H15 Br O
• SMILES: Brc1ccc(cc1)C[C@H]1C=Cc2ccccc2[C@H]1O
• Title of publication: Palladium-catalyzed enantioselective ring opening of oxabicyclic alkenes with organozinc halides.
• Authors of publication: Li, Ming; Yan, Xiao-Xia; Hong, Wei; Zhu, Xia-Zhen; Cao, Bo-Xun; Sun, Jie; Hou, Xue-Long
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2833 - 2835
• a: 10.057 ± 0.003 Å
• b: 5.0142 ± 0.0014 Å
• c: 14.802 ± 0.004 Å
• α: 90°
• β: 102.739 ± 0.006°
• γ: 90°
• Cell volume: 728.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1153
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No