Information card for entry 1503287

Structure parameters

• Formula: C29 H27 N O2
• Calculated formula: C29 H27 N O2
• SMILES: O=C1N(C(=C2C=C[C@H](c3ccccc3)C[C@@]12C)c1ccc(cc1)C)c1ccc(OC)cc1.O=C1N(C(=C2C=C[C@@H](c3ccccc3)C[C@]12C)c1ccc(cc1)C)c1ccc(OC)cc1
• 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: 10.1023 ± 0.0004 Å
• b: 10.2563 ± 0.0006 Å
• c: 12.5612 ± 0.0006 Å
• α: 78.656 ± 0.004°
• β: 74.978 ± 0.004°
• γ: 68.06 ± 0.005°
• Cell volume: 1158.71 ± 0.11 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: 0.0587
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No