Information card for entry 4030310

Structure parameters

• Formula: C37 H39 N3 O4 S2
• Calculated formula: C37 H39 N3 O4 S2
• SMILES: S(=O)(=O)(N1CC[C@]23c4c([C@H]1C=C(C)C)cccc4N([C@H]2N(S(=O)(=O)c1ccc(cc1)C)c1ccccc1C3)C)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@@]23c4c([C@@H]1C=C(C)C)cccc4N([C@@H]2N(S(=O)(=O)c1ccc(cc1)C)c1ccccc1C3)C)c1ccc(cc1)C
• Title of publication: Evolution of a Unified, Stereodivergent Approach to the Synthesis of Communesin F and Perophoramidine.
• Authors of publication: Han, Seo-Jung; Vogt, Florian; May, Jeremy A.; Krishnan, Shyam; Gatti, Michele; Virgil, Scott C.; Stoltz, Brian M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 528
• a: 15.5078 ± 0.0013 Å
• b: 11.2221 ± 0.001 Å
• c: 18.4268 ± 0.0016 Å
• α: 90°
• β: 94.725 ± 0.001°
• γ: 90°
• Cell volume: 3195.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.394
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No