Information card for entry 4037681

Structure parameters

• Formula: C19 H16 N2 O5 S
• Calculated formula: C19 H16 N2 O5 S
• SMILES: n1(c(c(cc1)c1c(cccc1)N(=O)=O)C(=O)C)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: 6.4446 ± 0.0001 Å
• b: 14.5466 ± 0.0002 Å
• c: 37.4103 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3507.1 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections: 0.1043
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0424
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No