Information card for entry 7161106

Structure parameters

• Formula: C8 H14 Br N O
• Calculated formula: C8 H14 Br N O
• Title of publication: Cyclooctadiene-Derived Cage-Divergent Synthesis of Heteroadamantanes and Alternative Polycyclic Systems
• Authors of publication: Lysenko, Vladyslav; Popov, Ioann O.; Slobodyanyuk, Evgeniy Y.; Rusanov, Eduard; Pashenko, Olexandr Ye.; Volochnyuk, Dmitriy M.; Ryabukhin, Serhiy V.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 6.7405 ± 0.0002 Å
• b: 7.1349 ± 0.0002 Å
• c: 17.6338 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 848.06 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0352
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No