Information card for entry 1545426

Structure parameters

• Formula: C18 H24 N2 O3
• Calculated formula: C18 H24 N2 O3
• SMILES: [C@@H]1(C(=O)N2[C@](C(=O)N1C)(CCC2)CC=C(C)C)Cc1ccoc1
• Title of publication: Sequential Oxidative and Reductive Radical Cyclization Approach toward Asperparaline C and Synthesis of Its 8-Oxo Analogue.
• Authors of publication: Amatov, Tynchtyk; Pohl, Radek; Cisařová, Ivana; Jahn, Ullrich
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1152 - 1155
• a: 8.6924 ± 0.0002 Å
• b: 9.2483 ± 0.0002 Å
• c: 21.1651 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1701.46 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No