Information card for entry 7127099

Structure parameters

• Formula: C19 H17 N O3
• Calculated formula: C19 H17 N O3
• SMILES: O(CC)C(=O)c1[nH]c(=O)c2c(c1c1ccccc1)cc(cc2)C
• Title of publication: N-Iminopyridinium ylide-directed, cobalt-catalysed coupling of sp² C-H bonds with alkynes.
• Authors of publication: Kwak, Se Hun; Daugulis, Olafs
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 75
• Pages of publication: 11070 - 11073
• a: 10.7539 ± 0.0007 Å
• b: 15.7753 ± 0.0011 Å
• c: 10.6322 ± 0.0007 Å
• α: 90°
• β: 118.742 ± 0.002°
• γ: 90°
• Cell volume: 1581.48 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0332
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No