Information card for entry 1508670

Structure parameters

• Formula: C30 H25 N O2
• Calculated formula: C30 H25 N O2
• SMILES: C(=O)c1cc2ccccc2n2c1c(C(=O)C(C)(C)C)c(c1ccccc1)c2c1ccccc1
• Title of publication: Palladium-catalyzed regioselective [3 + 2] annulation of internal alkynes and iodo-pyranoquinolines with concomitant ring opening.
• Authors of publication: Aggarwal, Trapti; Jha, Rajeev R.; Tiwari, Rakesh K.; Kumar, Sonu; Kotla, Siva K Reddy; Kumar, Sushil; Verma, Akhilesh K.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5184 - 5187
• a: 12.248 ± 0.003 Å
• b: 9.8892 ± 0.0014 Å
• c: 18.728 ± 0.003 Å
• α: 90°
• β: 101.406 ± 0.019°
• γ: 90°
• Cell volume: 2223.6 ± 0.7 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: 0.1526
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No