Information card for entry 4030307

Structure parameters

• Formula: C42 H39 F3 N6 O11 S2
• Calculated formula: C42 H39 F3 N6 O11 S2
• SMILES: S(=O)(=O)(n1cc2CCN([C@H](c3cc(cc1c23)[C@]1(CCNC1=O)c1ccccc1NS(=O)(=O)c1c(N(=O)=O)cccc1)C=C(C)C)C(=O)C(F)(F)F)c1ccccc1N(=O)=O.O=C(C)C.S(=O)(=O)(n1cc2CCN([C@@H](c3cc(cc1c23)[C@@]1(CCNC1=O)c1ccccc1NS(=O)(=O)c1c(N(=O)=O)cccc1)C=C(C)C)C(=O)C(F)(F)F)c1ccccc1N(=O)=O.O=C(C)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: 17.6754 ± 0.0007 Å
• b: 11.5184 ± 0.0005 Å
• c: 22.3282 ± 0.0009 Å
• α: 90°
• β: 110.488 ± 0.002°
• γ: 90°
• Cell volume: 4258.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0994
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.647
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No