Information card for entry 1503453

Structure parameters

• Formula: C21 H21 N O
• Calculated formula: C21 H21 N O
• SMILES: O=C1N2C(=C3[C@]1(C[C@H]1CCCCC1=C3)C)C=Cc1c2cccc1.O=C1N2C(=C3[C@@]1(C[C@@H]1CCCCC1=C3)C)C=Cc1c2cccc1
• 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: 11.5025 ± 0.0012 Å
• b: 9.3758 ± 0.001 Å
• c: 15.054 ± 0.0016 Å
• α: 90°
• β: 101.188 ± 0.002°
• γ: 90°
• Cell volume: 1592.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0689
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No