Information card for entry 7238413

Structure parameters

• Chemical name: (+)-(1<i>S</i>,4<i>R</i>,5<i>R</i>,6<i>R</i>)-5-bromo-4-isopropyl -1-methyl-7-oxabicyclo[4.3.0]nonan-8-one
• Formula: C12 H19 Br O2
• Calculated formula: C12 H19 Br O2
• Title of publication: Synthesis of piperitone-derived halogenated lactones and their effect on aphid probing, feeding, and settling behavior
• Authors of publication: Grudniewska, Aleksandra; Dancewicz, Katarzyna; Białońska, Agata; Ciunik, Zbigniew; Gabryś, Beata; Wawrzeńczyk, Czesław
• Journal of publication: RSC Advances
• Year of publication: 2011
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 498
• a: 7.951 ± 0.002 Å
• b: 8.165 ± 0.002 Å
• c: 19.191 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1245.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No