Information card for entry 1553495

Structure parameters

• Formula: C38 H24 Cl2 N2 O6
• Calculated formula: C38 H24 Cl2 N2 O6
• SMILES: C1(=C(C#N)C(=O)C(=C(Cl)C1=O)Cl)C#N.o1c(cc2ccccc12)c1ccc(cc1)OC.o1c(cc2ccccc12)c1ccc(cc1)OC
• Title of publication: Intermolecular oxidative dehydrogenative 3,3′-coupling of benzo[b]furans and benzo[b]thiophenes promoted by DDQ/H+: total synthesis of shandougenine B
• Authors of publication: Wirtanen, T.; Muuronen, M.; Hurmalainen, J.; Tuononen, H. M.; Nieger, M.; Helaja, J.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1738
• a: 14.2296 ± 0.0004 Å
• b: 6.2823 ± 0.0002 Å
• c: 33.8457 ± 0.001 Å
• α: 90°
• β: 90.358 ± 0.001°
• γ: 90°
• Cell volume: 3025.56 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0608
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No