Information card for entry 1548345

Structure parameters

• Formula: C39 H38 N2 O3 S
• Calculated formula: C39 H39 N2 O3 S
• SMILES: C1(=O)C2=C(c3ccccc3N1Cc1ccccc1)[C@H]1[C@@H]3CC[C@H]([C@H]1c1c(cccc21)C(C)(C)NS(=O)(=O)c1ccc(cc1)C)C3.C1(=O)C2=C(c3ccccc3N1Cc1ccccc1)[C@@H]1[C@H]3CC[C@@H]([C@@H]1c1c(cccc21)C(C)(C)NS(=O)(=O)c1ccc(cc1)C)C3
• Title of publication: The vinylogous Catellani reaction: a combined computational and experimental study.
• Authors of publication: Yamamoto, Y.; Murayama, T.; Jiang, J.; Yasui, T.; Shibuya, M.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1191 - 1199
• a: 16.5942 ± 0.0007 Å
• b: 8.7199 ± 0.0004 Å
• c: 21.4742 ± 0.001 Å
• α: 90°
• β: 93.516 ± 0.001°
• γ: 90°
• Cell volume: 3101.5 ± 0.2 ų
• Cell temperature: 123 ± 0.2 K
• Ambient diffraction temperature: 123 ± 0.2 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: 0.0455
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No