Information card for entry 4515574

Structure parameters

• Common name: KU_02_22_17
• Formula: C34 H30 N2 O4
• Calculated formula: C34 H30 N2 O4
• SMILES: COc1ccc(cc1)c1cccc(c1C(Cc1ccccc1)NC(=O)c1ccccn1)c1ccc(cc1)OC.O
• Title of publication: Understanding Regiodivergence in a Pd(II)-Mediated Site-Selective C‒H Alkynylation
• Authors of publication: Usui, Kenji; Haines, Brandon E.; Musaev, Djamaladdin G.; Sarpong, Richmond
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 4516
• a: 13.746 ± 0.004 Å
• b: 11.435 ± 0.003 Å
• c: 18.615 ± 0.006 Å
• α: 90°
• β: 110.457 ± 0.006°
• γ: 90°
• Cell volume: 2741.5 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No