Information card for entry 7160646

Structure parameters

• Formula: C29 H30 Br2 N2 O3
• Calculated formula: C29 H30 Br2 N2 O3
• Title of publication: Regioselective (3 + 2) cycloaddition reactions of zerumbone: synthesis of isoxazolines and spiro-pyrrolizidino-oxindoles, conformational diversity and theoretical insights.
• Authors of publication: Murthi, Nandha Kumar; Nulakani, Naga Venkateswara Rao; Akbar Ali, Mohamad; Kundu, Tanay; Gopinath, Pushparathinam
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 35
• Pages of publication: 7956 - 7961
• a: 9.343 ± 0.002 Å
• b: 13.457 ± 0.003 Å
• c: 22.54 ± 0.005 Å
• α: 84.172 ± 0.01°
• β: 79.375 ± 0.008°
• γ: 89.555 ± 0.009°
• Cell volume: 2770.8 ± 1.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1101
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0432
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No