Information card for entry 4103236

Structure parameters

• Formula: C12 H21 Br O3
• Calculated formula: C12 H21 Br O3
• SMILES: Br[C@@H]1CC[C@@](O)([C@H](C1(C)C)COC(=O)C)C.Br[C@H]1CC[C@](O)([C@@H](C1(C)C)COC(=O)C)C
• Title of publication: Simple Reagents for Direct Halonium-Induced Polyene Cyclizations
• Authors of publication: Scott A. Snyder; Daniel S. Treitler; Alexandria P. Brucks
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14303 - 14314
• a: 6.5204 ± 0.0003 Å
• b: 7.5841 ± 0.0003 Å
• c: 14.6753 ± 0.0007 Å
• α: 97.119 ± 0.001°
• β: 98.834 ± 0.001°
• γ: 109.628 ± 0.001°
• Cell volume: 663.32 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No