Information card for entry 7131603

Structure parameters

• Formula: C28 H28 N4 O
• Calculated formula: C28 H28 N4 O
• SMILES: O=C(N[C@@H](/C=C(c1n(c2ccccc2c1)c1ncccn1)\CCc1ccccc1)C(=C)C)C
• Title of publication: Three-component regioselective carboamidation of 1,3-enynes <i>via</i> rhodium(III)-catalyzed C-H activation.
• Authors of publication: Kong, Lingheng; Han, Xi; Hu, Panjie; Wang, Fen; Li, Xingwei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 44
• Pages of publication: 6690 - 6693
• a: 9.9949 ± 0.0013 Å
• b: 8.8643 ± 0.0011 Å
• c: 14.6922 ± 0.0019 Å
• α: 90°
• β: 107.946 ± 0.004°
• γ: 90°
• Cell volume: 1238.4 ± 0.3 ų
• Cell temperature: 211 K
• Ambient diffraction temperature: 211 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No