Information card for entry 7158627

Structure parameters

• Formula: C36 H23 Br N4 O5
• Calculated formula: C36 H23 Br N4 O5
• Title of publication: Accessing oxy-functionalized N-heterocycles through rose bengal and TBHP integrated photoredox C(sp³)-O cross-coupling.
• Authors of publication: Mandal, Rahul Dev; Saha, Moumita; Das, Asish R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 14
• Pages of publication: 2939 - 2963
• a: 13.543 ± 0.003 Å
• b: 10.328 ± 0.002 Å
• c: 22.564 ± 0.005 Å
• α: 90°
• β: 100.723 ± 0.004°
• γ: 90°
• Cell volume: 3101 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0991
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No