Information card for entry 7158628

Structure parameters

• Formula: C14 H9 N O2
• Calculated formula: C14 H9 N O2
• 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: 11.6817 ± 0.0008 Å
• b: 7.6497 ± 0.0006 Å
• c: 23.7774 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2124.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No