Information card for entry 2243799

Structure parameters

• Chemical name: (3a<i>S</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>,7a<i>R</i>)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one
• Formula: C15 H12 Br2 F3 N O2
• Calculated formula: C15 H12 Br2 F3 N O2
• Title of publication: (3a<i>S</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>,7a<i>R</i>)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one: crystal structure and Hirshfeld surface analysis
• Authors of publication: Mertsalov, Dmitriy F.; Alekseeva, Kseniia A.; Daria, Magrycheva S.; Cheshigin, Maxim E.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Grigoriev, Mikhail S.; Mlowe, Sixberth
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 466 - 472
• a: 6.6543 ± 0.0002 Å
• b: 18.9031 ± 0.0005 Å
• c: 25.1995 ± 0.0007 Å
• α: 90°
• β: 97.132 ± 0.002°
• γ: 90°
• Cell volume: 3145.24 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes