Information card for entry 4113866

Structure parameters

• Formula: C41 H51 Br N2 O9 S
• Calculated formula: C41 H51 Br N2 O9 S
• SMILES: Brc1ccc(CC(=O)Oc2cccc3CC=C([C@@H](OS(C)(C)C(C)(C)C)C=C[C@@H](OC(=O)C[C@@H](OC(=O)c23)CC=CNC(=O)/C=C/C=N/OC)C)C)cc1
• Title of publication: Lobatamide C: Total Synthesis, Stereochemical Assignment, Preparation of Simplified Analogues, and V-ATPase Inhibition Studies
• Authors of publication: Ruichao Shen; Cheng Ting Lin; Emma Jean Bowman; Barry J. Bowman; John A. Porco
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 7889 - 7901
• a: 9.8954 ± 0.0015 Å
• b: 8.833 ± 0.0013 Å
• c: 24.243 ± 0.003 Å
• α: 90°
• β: 93.538 ± 0.005°
• γ: 90°
• Cell volume: 2114.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No