Information card for entry 4026172

Structure parameters

• Formula: C19 H25 N O S
• Calculated formula: C19 H25 N O S
• SMILES: S([C@]12[C@@H](CN3O[C@@H]4[C@@](CCC1)(CCC4)[C@H]23)C)c1ccccc1
• Title of publication: Synthesis of the Core Ring System of the Yuzurimine-Type Daphniphyllum Alkaloids by Cascade Condensation, Cyclization, Cycloaddition Chemistry
• Authors of publication: Iain Coldham; Luke Watson; Harry Adams; Nathaniel G. Martin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2360 - 2366
• a: 9.6969 ± 0.0006 Å
• b: 8.9917 ± 0.0005 Å
• c: 19.0384 ± 0.0012 Å
• α: 90°
• β: 93.568 ± 0.002°
• γ: 90°
• Cell volume: 1656.77 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No