Information card for entry 7230803

Structure parameters

• Formula: C49 H42 Cl2 N6 O3
• Calculated formula: C49 H42 Cl2 N6 O3
• Title of publication: Visible-light-induced C(sp3)‒H activation for a C‒C bond forming reaction of 3,4-dihydroquinoxalin-2(1H)-one with nucleophiles using oxygen with a photoredox catalyst or under catalyst-free conditions
• Authors of publication: Akula, Pavan Sudheer; Hong, Bor-Cherng; Lee, Gene-Hsiang
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 35
• Pages of publication: 19580
• a: 10.3326 ± 0.0002 Å
• b: 20.1095 ± 0.0004 Å
• c: 22.0811 ± 0.0004 Å
• α: 90°
• β: 95.5803 ± 0.0008°
• γ: 90°
• Cell volume: 4566.34 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No