Information card for entry 7130433

Structure parameters

• Formula: C16 H16 F N O2
• Calculated formula: C16 H16 F N O2
• Title of publication: Visible-Light-Driven Site-selective Alkylation of Benzo Core of Coumarins
• Authors of publication: Singh, Ravi Prakash; Tripathi, Krishna N.; Singh, Shashank; Akhtar, Naved; Manna, Kuntal
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 13.0253 ± 0.0003 Å
• b: 10.4167 ± 0.0003 Å
• c: 21.3841 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2901.41 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No