Information card for entry 7161107

Structure parameters

• Formula: C9 H10 Br2 N2 O
• Calculated formula: C9 H10 Br2 N2 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: 6.5973 ± 0.0002 Å
• b: 7.1306 ± 0.0002 Å
• c: 11.5989 ± 0.0003 Å
• α: 105.496 ± 0.002°
• β: 95.839 ± 0.002°
• γ: 91.827 ± 0.002°
• Cell volume: 522.09 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0327
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No