Information card for entry 4035364

Structure parameters

• Formula: C24 H19 N O2
• Calculated formula: C24 H19 N O2
• SMILES: O1/C(=C\c2ccccc2)c2ccccc2/C1=C(\NC(=O)C)c1ccccc1
• Title of publication: Selective Synthesis of Multifunctionalized 2,3-Dihydroinden-1-ones and 1,3-Dihydroisobenzofurans from the Reaction of o-Alkynylbenzaldehydes with Imines Steered by N-Heterocyclic Carbene/Copper(II) and N-Heterocyclic Carbene/Base Cascade Catalysis.
• Authors of publication: Ding, Ya-Li; Li, Shi-Ning; Cheng, Ying
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 8971 - 8983
• a: 12.04977 ± 0.00019 Å
• b: 9.47578 ± 0.00013 Å
• c: 16.4721 ± 0.0003 Å
• α: 90°
• β: 95.4813 ± 0.0015°
• γ: 90°
• Cell volume: 1872.2 ± 0.05 ų
• Cell temperature: 199.89 ± 0.17 K
• Ambient diffraction temperature: 199.89 ± 0.17 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: 0.0549
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No