Information card for entry 4028471

Structure parameters

• Formula: C25 H16 N2 O2
• Calculated formula: C25 H16 N2 O2
• SMILES: N12c3ccccc3C(=O)C1(c1c(C=C2C=O)c2c(n1CC#C)cccc2)C=C=C
• Title of publication: Rapid Cascade Synthesis of Poly-Heterocyclic Architectures from Indigo
• Authors of publication: Alireza Shakoori; John B. Bremner; Anthony C. Willis; Rachada Haritakun; Paul A. Keller
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7639 - 7647
• a: 8.4251 ± 0.0002 Å
• b: 10.9245 ± 0.0003 Å
• c: 20.7242 ± 0.0004 Å
• α: 90°
• β: 100.747 ± 0.0015°
• γ: 90°
• Cell volume: 1874 ± 0.08 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0482
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No