Information card for entry 1513436

Structure parameters

• Formula: C26 H19 N O
• Calculated formula: C26 H19 N O
• SMILES: O=C(c1ccccc1c1ccccn1)/C(=C/c1ccccc1)/c1ccccc1
• Title of publication: Mild Synthesis of Chalcones via Rhodium(III)-Catalyzed C-C Coupling of Arenes and Cyclopropenones.
• Authors of publication: Yu, Songjie; Li, Xingwei
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1220 - 1223
• a: 10.7315 ± 0.0004 Å
• b: 13.8056 ± 0.0005 Å
• c: 14.032 ± 0.0005 Å
• α: 89.874 ± 0.002°
• β: 88.794 ± 0.002°
• γ: 68.616 ± 0.002°
• Cell volume: 1935.33 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No