Information card for entry 4035363

Structure parameters

• Formula: C29 H21 N O2
• Calculated formula: C29 H21 N O2
• SMILES: O=C(NC1(C(=O)c2ccccc2C\1=C\c1ccccc1)c1ccccc1)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: 11.0705 ± 0.0004 Å
• b: 7.819 ± 0.0003 Å
• c: 25.7254 ± 0.0008 Å
• α: 90°
• β: 101.755 ± 0.003°
• γ: 90°
• Cell volume: 2180.1 ± 0.14 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0749
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No