Information card for entry 1512182

Structure parameters

• Formula: C27 H25 N O
• Calculated formula: C27 H25 N O
• SMILES: N1(c2ccc(C=C3OC(c4c3cccc4)=Cc3ccccc3)cc2)CCCCC1
• 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: 8.4778 ± 0.0018 Å
• b: 17.232 ± 0.004 Å
• c: 15.832 ± 0.003 Å
• α: 90°
• β: 102.571 ± 0.006°
• γ: 90°
• Cell volume: 2257.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1472
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.2471
• Weighted residual factors for all reflections included in the refinement: 0.2861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No