Information card for entry 4126235

Structure parameters

• Formula: C14 H9 N O S
• Calculated formula: C14 H9 N O S
• SMILES: C1(=O)c2cc3c(c4cccc(c24)N1C)scc3
• Title of publication: Domino Direct Arylation and Cross-Aldol for Rapid Construction of Extended Polycyclic π-Scaffolds.
• Authors of publication: Nitti, Andrea; Bianchi, Gabriele; Po, Riccardo; Swager, Timothy M.; Pasini, Dario
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 15.238 ± 0.006 Å
• b: 3.9998 ± 0.0007 Å
• c: 18.359 ± 0.006 Å
• α: 90°
• β: 106.14 ± 0.03°
• γ: 90°
• Cell volume: 1074.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1537
• Residual factor for significantly intense reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No