Information card for entry 7155929

Structure parameters

• Chemical name: 4,8–Dibromo–4,8–difluorotricyclo[5.1.0.0^3,5^]octane
• Formula: C8 H8 Br2 F2
• Calculated formula: C8 H8 Br2 F2
• SMILES: C1[C@@H]2C(F)([C@@H]2C[C@@H]2[C@H]1C2(F)Br)Br
• Title of publication: Substituent effects on stereoselectivity of dihalocarbene reactions with cyclohexadiene and on the reactivity of bis-dihalocyclopropanes in electrophilic nitrations on route to pyrimidine N-oxides
• Authors of publication: Sedenkova, Kseniya N.; Averina, Elena B.; Grishin, Y K.; Kolodjashnaja, Julia V.; Rybakov, Victor B.; Kuznetsova, Tamara S.; Hughes, Audrey; Gomes, Gabriel dos Passos; Alabugin, Igor; Zefirov, Nikolay S.
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 6.2656 ± 0.0006 Å
• b: 6.3728 ± 0.0004 Å
• c: 11.8196 ± 0.0012 Å
• α: 90°
• β: 100.172 ± 0.007°
• γ: 90°
• Cell volume: 464.53 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No