Information card for entry 4037839

Structure parameters

• Formula: C19 H16 Br N O6
• Calculated formula: C19 H16 Br N O6
• Title of publication: Stereoselective Sequential Spirocyclopropanation/Cloke-Wilson Rearrangement Reactions for Synthesis of <i>trans</i>-β,γ-Disubstituted γ-Butyrolactones Using Alkylidene Meldrum's Acid and Benzyl Halides.
• Authors of publication: Zhang, Minli; Li, Tong; Cui, Chaoxing; Song, Xixi; Chang, Junbiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 12.4962 ± 0.0006 Å
• b: 12.937 ± 0.0005 Å
• c: 13.6763 ± 0.0006 Å
• α: 86.435 ± 0.004°
• β: 77.596 ± 0.004°
• γ: 77.317 ± 0.004°
• Cell volume: 2106.4 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No