Information card for entry 4514820

Structure parameters

• Formula: C25 H15 N3 O
• Calculated formula: C25 H15 N3 O
• SMILES: O=C1N(C(=C\c2ccc(cc2)C#N)/c2c1cccc2)c1c2ncccc2ccc1
• Title of publication: Cupraelectro-Catalyzed Alkyne Annulation: Evidence for Distinct C‒H Alkynylation and Decarboxylative C‒H/C‒C Manifolds
• Authors of publication: Tian, Cong; Dhawa, Uttam; Scheremetjew, Alexej; Ackermann, Lutz
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 7690
• a: 39.582 ± 0.003 Å
• b: 6.6842 ± 0.0005 Å
• c: 13.9095 ± 0.0008 Å
• α: 90°
• β: 97.656 ± 0.002°
• γ: 90°
• Cell volume: 3647.3 ± 0.4 ų
• Cell temperature: 99.95 K
• Ambient diffraction temperature: 99.95 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No