Information card for entry 1514778

Structure parameters

• Formula: C45 H50 N4 O14 S
• Calculated formula: C45 H50 N4 O14 S
• SMILES: N1([C@H]2[C@@](c3ccccc13)([C@@H]([C@]1(N2C(=O)[C@H](N(C1=O)C)OC(=O)C)OC(=O)C)OC(=O)C)c1cn(c2c1cccc2)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.O=C(C)C.O=C(C)C
• Title of publication: Concise Total Synthesis of (+)-Bionectins A and C.
• Authors of publication: Coste, Alexis; Kim, Justin; Adams, Timothy C.; Movassaghi, Mohammad
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 3191 - 3197
• a: 12.8803 ± 0.0007 Å
• b: 10.3954 ± 0.0006 Å
• c: 16.5478 ± 0.0009 Å
• α: 90°
• β: 90.063 ± 0.001°
• γ: 90°
• Cell volume: 2215.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No