Information card for entry 1516147

Structure parameters

• Chemical name: ((1S,2R,4S)-2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol
• Formula: C7 H9 Br O2
• Calculated formula: C7 H9 Br O2
• SMILES: OC[C@]1(Br)C[C@@H]2O[C@H]1C=C2
• Title of publication: An efficient synthesis strategy to the core structure of 6-5-6-5-6-membered epipolythiodiketopiperazines.
• Authors of publication: Zipfel, Hannes F.; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2854 - 2857
• a: 17.8119 ± 0.0015 Å
• b: 17.8119 ± 0.0015 Å
• c: 6.2589 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1719.7 ± 0.2 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No