Information card for entry 1507632

Structure parameters

• Formula: C25 H19 N O3
• Calculated formula: C25 H19 N O3
• SMILES: c1(c(c(c2c(cccc2)n1)C(=O)c1ccccc1)C(=O)OCC)c1ccccc1
• Title of publication: Copper-catalyzed aerobic intramolecular carbo- and amino-oxygenation of alkynes for synthesis of azaheterocycles.
• Authors of publication: Toh, Kah Kah; Sanjaya, Stephen; Sahnoun, Sophian; Chong, Sin Yee; Chiba, Shunsuke
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2290 - 2292
• a: 12.1517 ± 0.0002 Å
• b: 20.6813 ± 0.0004 Å
• c: 7.6469 ± 0.0001 Å
• α: 90°
• β: 100.562 ± 0.001°
• γ: 90°
• Cell volume: 1889.2 ± 0.05 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0518
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No