Information card for entry 1550526

Structure parameters

• Formula: C20 H21 N O3 S
• Calculated formula: C20 H21 N O3 S
• SMILES: S(=O)(=O)(N1C(C=C)CC(CC1=O)c1ccccc1)c1ccc(cc1)C
• Title of publication: Transition Metal Catalyzed Stereodivergent Synthesis of syn- and anti-δ-Vinyl-Lactams: Formal Total Synthesis of (−)-Cermizine C and (−)-Senepodine G
• Authors of publication: Breit, Bernhard; Schmidt, Johannes
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.136 ± 0.008 Å
• b: 17.429 ± 0.015 Å
• c: 13.045 ± 0.014 Å
• α: 90°
• β: 105.2 ± 0.03°
• γ: 90°
• Cell volume: 1785 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No