Information card for entry 7117592

Structure parameters

• Formula: C22 H25 N O
• Calculated formula: C22 H25 N O
• SMILES: O(c1ccc(cc1C12CC3CC(C1)CC(C3)C2)c1ncccc1)C
• Title of publication: Catalytic meta-selective C-H functionalization to construct quaternary carbon centres.
• Authors of publication: Paterson, Andrew J.; St John-Campbell, Sahra; Mahon, Mary F.; Press, Neil J.; Frost, Christopher G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 64
• Pages of publication: 12807 - 12810
• a: 12.82457 ± 0.00018 Å
• b: 6.61539 ± 0.00009 Å
• c: 20.0798 ± 0.0003 Å
• α: 90°
• β: 93.3829 ± 0.0013°
• γ: 90°
• Cell volume: 1700.59 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No