Information card for entry 7132486

Structure parameters

• Formula: C34 H28 N2 O6
• Calculated formula: C34 H28 N2 O6
• SMILES: O=C(OCC)c1cn2c(c1C(=C=C(NC(=O)OCc1ccccc1)C(=O)OC)c1ccccc1)c1ccccc1cc2
• Title of publication: Organocatalytic regio- and enantioselective C1-arylation of β,γ-alkynyl-α-imino esters with pyrrolo[2,1-<i>a</i>]isoquinolines.
• Authors of publication: Zhang, Xuan; Song, Xiaoxiao; Ni, Qijian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 7
• Pages of publication: 831 - 834
• a: 9.2858 ± 0.0006 Å
• b: 10.8685 ± 0.0007 Å
• c: 27.6229 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2787.8 ± 0.3 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No