Information card for entry 7160005

Structure parameters

• Formula: C18 H13 Br N4 O3 Se
• Calculated formula: C18 H13 Br N4 O3 Se
• Title of publication: Expedient, regioselective C-H chalcogenation of 3,4-dihydro-1,4-benzoxazines using a palladium-copper catalyst.
• Authors of publication: Lalji, Ram Sunil Kumar; Monika, ?; Gupta, Mohit; Kumar, Sandeep; Butcher, Ray J.; Singh, Brajendra Kumar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 28
• Pages of publication: 5809 - 5815
• a: 6.0959 ± 0.0003 Å
• b: 14.8987 ± 0.0006 Å
• c: 19.713 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1790.35 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.08
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No