Information card for entry 4037682

Structure parameters

• Formula: C17 H19 Cl2 N7 O2
• Calculated formula: C17 H19 Cl2 N7 O2
• SMILES: [nH]1c(c2[nH+]ccc2c2ccccc12)Cn1cnc2c1nc[nH+]c2N.[Cl-].[Cl-].O.O
• 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: 7.1854 ± 0.0005 Å
• b: 10.793 ± 0.0008 Å
• c: 12.3568 ± 0.0007 Å
• α: 81.329 ± 0.006°
• β: 88.911 ± 0.005°
• γ: 79.292 ± 0.006°
• Cell volume: 930.81 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for all reflections: 0.2009
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9984
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No