Information card for entry 1513317

Structure parameters

• Formula: C17.5 H12.5 N0.5
• Calculated formula: C17.5 H12.5 N0.5
• SMILES: n1(c2ccccc2c2c(c3ccccc3c2c1c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Efficient Synthesis of 5H-Cyclopenta[c]quinoline Derivatives via Palladium-Catalyzed Domino Reactions of o-Alkynylhalobenzene with Amine
• Authors of publication: Luo, Yong; Pan, Xiaolin; Wu, Jie
• Journal of publication: Organic Letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1150 - 1153
• a: 8.821 ± 0.003 Å
• b: 11.131 ± 0.004 Å
• c: 13.131 ± 0.004 Å
• α: 92.575 ± 0.004°
• β: 99.847 ± 0.004°
• γ: 95.085 ± 0.004°
• Cell volume: 1262.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2025
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1501981
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No