Information card for entry 4037680

Structure parameters

• Formula: C18 H14 N2 O2 S
• Calculated formula: C18 H14 N2 O2 S
• SMILES: n1c2ccccc2c2c(c1)n(cc2)S(=O)(=O)c1ccc(cc1)C
• 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: 7.9602 ± 0.0002 Å
• b: 15.4039 ± 0.0004 Å
• c: 12.2247 ± 0.0003 Å
• α: 90°
• β: 98.6554 ± 0.0015°
• γ: 90°
• Cell volume: 1481.9 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1095
• 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