Information card for entry 4517180

Structure parameters

• Formula: C33 H35 N5 O2
• Calculated formula: C33 H35 N5 O2
• SMILES: O(C)c1ccc(cc1)Cc1cc(ccc1)c1ncnc2n(cnc12)Cc1ccc(cc1)C(=O)N(C(C)C)C(C)C
• Title of publication: Late-Stage Diversification by Selectivity Switch in meta-C‒H Activation: Evidence for Singlet Stabilization
• Authors of publication: Korvorapun, Korkit; Kuniyil, Rositha; Ackermann, Lutz
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 435
• a: 10.1416 ± 0.0006 Å
• b: 27.4937 ± 0.0013 Å
• c: 10.2461 ± 0.0006 Å
• α: 90°
• β: 101.977 ± 0.002°
• γ: 90°
• Cell volume: 2794.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0455
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No