Information card for entry 1503288

Structure parameters

• Formula: C27 H25 N O
• Calculated formula: C27 H25 N O
• SMILES: O=C1N2C(=C3C=C4[C@@H](CCCC4)[C@H]([C@]13C)c1ccccc1)C=Cc1ccccc21.O=C1N2C(=C3C=C4[C@H](CCCC4)[C@@H]([C@@]13C)c1ccccc1)C=Cc1ccccc21
• Title of publication: Facile synthesis of tetrahydro-1H-isoindolones via a sequential three-component copper-catalyzed coupling/propargyl-allenyl isomerization/[4 + 2] cyclization reaction.
• Authors of publication: Cao, Jian; Huang, Xian
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 5048 - 5051
• a: 9.0955 ± 0.001 Å
• b: 11.2163 ± 0.0014 Å
• c: 11.8083 ± 0.0015 Å
• α: 113.64 ± 0.012°
• β: 108.357 ± 0.011°
• γ: 96.114 ± 0.01°
• Cell volume: 1009.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No