Information card for entry 1512183

Structure parameters

• Formula: C22 H17 N O2
• Calculated formula: C22 H17 N O2
• SMILES: O=c1n(c(cc2c1cccc2)c1ccccc1)c1ccc(OC)cc1
• Title of publication: Solvent-switched benzylic methylene functionalization: addition, ring-opening, cyclization, and unexpected cleavage of C-o and C-C bonds.
• Authors of publication: Li, Deng Yuan; Shang, Xue Song; Chen, Guo Rong; Liu, Pei Nian
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 3848 - 3851
• a: 9.3974 ± 0.001 Å
• b: 16.1269 ± 0.0018 Å
• c: 11.7851 ± 0.0013 Å
• α: 90°
• β: 113.249 ± 0.002°
• γ: 90°
• Cell volume: 1641 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No