Information card for entry 4021074

Structure parameters

• Formula: C23 H25 N O2 S2
• Calculated formula: C23 H25 N O2 S2
• SMILES: O1C[C@H](N2C(=O)C[C@H](C[C@@H]12)C1(SCCCS1)c1ccccc1)c1ccccc1
• Title of publication: Conjugate Additions to Phenylglycinol-Derived Unsaturated δ-Lactams. Enantioselective Synthesis of Uleine Alkaloids
• Authors of publication: Amat, Mercedes; Pérez, Maria; Llor, Núria; Escolano, Carmen; Luque, F. Javier; Molins, Elies; Bosch, Joan
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Journal issue: 25
• Pages of publication: 8681 - 8693
• a: 13.011 ± 0.006 Å
• b: 8.762 ± 0.004 Å
• c: 18.586 ± 0.006 Å
• α: 90°
• β: 94.84 ± 0.04°
• γ: 90°
• Cell volume: 2111.3 ± 1.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No