Information card for entry 1555957

Structure parameters

• Formula: C22 H17 N O
• Calculated formula: C22 H17 N O
• SMILES: O=C1N(c2ccccc2C21Cc1ccccc1c1ccccc21)C
• Title of publication: Pd-Catalyzed Spirocyclization via C-H Activation and Benzyne Insertion.
• Authors of publication: Yoon, Hyung; Lossouarn, Alexis; Landau, Felicitas; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6324 - 6327
• a: 11.8751 ± 0.0011 Å
• b: 8.3673 ± 0.0008 Å
• c: 15.6764 ± 0.0016 Å
• α: 90°
• β: 90.689 ± 0.003°
• γ: 90°
• Cell volume: 1557.5 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No