Information card for entry 4102573

Structure parameters

• Formula: C34 H32 N2 O6 S
• Calculated formula: C34 H32 N2 O6 S
• SMILES: S(=O)(=O)(N1[C@]23c4ccc(OC)cc4O[C@@]2(c2ccccc12)C[C@@H](N(C3)Cc1ccccc1)C(=O)OC)c1ccc(cc1)C.S(=O)(=O)(N1[C@@]23c4ccc(OC)cc4O[C@]2(c2ccccc12)C[C@H](N(C3)Cc1ccccc1)C(=O)OC)c1ccc(cc1)C
• Title of publication: Total Synthesis of Enantiopure Phalarine via a Stereospecific Pictet-Spengler Reaction: Traceless Transfer of Chirality from l-Tryptophan
• Authors of publication: John D. Trzupek; Dongjoo Lee; Brendan M. Crowley; Vasilios M. Marathias; Samuel J. Danishefsky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8506 - 8512
• a: 13.841 ± 0.003 Å
• b: 11.389 ± 0.003 Å
• c: 18.565 ± 0.004 Å
• α: 90°
• β: 94.159 ± 0.003°
• γ: 90°
• Cell volume: 2918.8 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No