Information card for entry 4110244

Structure parameters

• Formula: C28 H24 N2 O4 S2
• Calculated formula: C28 H24 N2 O4 S2
• SMILES: c12ccccc1[C@@H]1[C@@H](c3ccccc3N1S(=O)(=O)c1ccc(cc1)C)N2S(=O)(=O)c1ccc(cc1)C.c12ccccc1[C@H]1[C@H](c3ccccc3N1S(=O)(=O)c1ccc(cc1)C)N2S(=O)(=O)c1ccc(cc1)C
• Title of publication: Advancing Palladium-Catalyzed C-N Bond Formation: Bisindoline Construction from Successive Amide Transfer to Internal Alkenes
• Authors of publication: Kilian Muñiz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 14542 - 14543
• a: 8.838 ± 0.0002 Å
• b: 11.013 ± 0.0004 Å
• c: 27.049 ± 0.0009 Å
• α: 90°
• β: 108.654 ± 0.002°
• γ: 90°
• Cell volume: 2494.45 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0812
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No