Information card for entry 4035819

Structure parameters

• Formula: C21 H32 N2 O
• Calculated formula: C21 H32 N2 O
• SMILES: [C@]1([C@@H](CC[C@H]2C(CCC[C@]12C)(C)C)C)(CCc1c(C#N)[nH]cc1)O
• Title of publication: Synthesis of (+)-Vitepyrroloid A and (+)-Vitepyrroloid B by Late-Stage Ni-Catalyzed C(sp2)-C(sp3) Cross-Electrophile Coupling.
• Authors of publication: Menger, Martina; Lentz, Dieter; Christmann, Mathias
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6793 - 6797
• a: 7.4452 ± 0.0007 Å
• b: 9.2054 ± 0.0009 Å
• c: 26.702 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1830 ± 0.3 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No