Information card for entry 7158626

Structure parameters

• Formula: C36 H22 Cl2 N4 O5
• Calculated formula: C36 H22 Cl2 N4 O5
• SMILES: Clc1cc(Cl)c(C(=O)C(Oc2nn(c3ccccc3)c(=O)c3ccccc23)Oc2nn(c3ccccc3)c(=O)c3ccccc23)cc1
• 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: 8.346 ± 0.004 Å
• b: 12.269 ± 0.006 Å
• c: 14.899 ± 0.007 Å
• α: 92.2 ± 0.007°
• β: 101.408 ± 0.007°
• γ: 92.387 ± 0.007°
• Cell volume: 1492.5 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.057
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No