Information card for entry 1503539

Structure parameters

• Formula: C10 H11 Br O2
• Calculated formula: C10 H11 Br O2
• SMILES: Br/C=C/1C(=O)O[C@H]2C[C@@H]1C=CCC2
• Title of publication: Halocarbocyclization Entry into the Oxabicyclo[4.3.1]decyl Exomethylene-δ-Lactone Cores of Linearifolin and Zaluzanin A: Exploiting Combinatorial Catalysis.
• Authors of publication: Ginotra, Sandeep K.; Friest, Jacob A.; Berkowitz, David B.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 968 - 971
• a: 6.343 ± 0.002 Å
• b: 9.068 ± 0.003 Å
• c: 8.4 ± 0.003 Å
• α: 90°
• β: 94.432 ± 0.005°
• γ: 90°
• Cell volume: 481.7 ± 0.3 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: 0.0721
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No