Information card for entry 4037690

Structure parameters

• Formula: C19 H13 N3
• Calculated formula: C19 H13 N3
• SMILES: n1c(c2[nH]ccc2c2ccccc12)c1c[nH]c2ccccc12
• Title of publication: Total Syntheses of the 3H-Pyrrolo[2,3-c]quinolone-containing Alkaloids Marinoquinolines A-F, K and Aplidiopsamine A Using a Palladium-catalysed Ullmann Cross-coupling/Reductive Cyclization Pathway.
• Authors of publication: Bolte, Benoit; Bryan, Christopher S.; Sharp, Phillip P.; Sayyahi, Soheil; Rihouey, Charly; Kendrick, Amy; Lan, Ping; Banwell, Martin G.; Jackson, Colin J.; Fraser, Nicholas J.; Willis, Anthony C.; Ward, James S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 16.1616 ± 0.0006 Å
• b: 9.5535 ± 0.0003 Å
• c: 18.608 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2873.07 ± 0.17 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No