Information card for entry 7238049

Structure parameters

• Formula: C31 H32 N4 O2
• Calculated formula: C31 H32 N4 O2
• Title of publication: Theobromine and direct arylation: a sustainable and scalable solution to minimize aggregation caused quenching
• Authors of publication: Huang, Yunping; Liu, Yun; Sommerville, Parker J. W.; Kaminsky, Werner; Ginger, David S.; Luscombe, Christine K.
• Journal of publication: Green Chemistry
• Year of publication: 2019
• a: 21.6 ± 0.0016 Å
• b: 12.9539 ± 0.001 Å
• c: 8.945 ± 0.0006 Å
• α: 90°
• β: 90.508 ± 0.004°
• γ: 90°
• Cell volume: 2502.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0687
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No