Information card for entry 4022933

Structure parameters

• Formula: C28 H31 N O4 S
• Calculated formula: C28 H31 N O4 S
• SMILES: S(=O)(=O)([C@H]1[C@@H](N([C@H]([C@@H](OCc2ccccc2)C1)C)Cc1ccccc1)CO)c1ccc(cc1)C
• Title of publication: A Highly Stereoselective Synthesis of (-)-(ent)-Julifloridine from the Cyclization of an Alanine-Derived Chloroamine with an Acetylenic Sulfone
• Authors of publication: Huimin Zhai; Masood Parvez; Thomas G. Back
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3853 - 3858
• a: 8.458 ± 0.002 Å
• b: 16.354 ± 0.007 Å
• c: 17.991 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2488.6 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No