Information card for entry 7152337

Structure parameters

• Formula: C36 H20 N4 O6 S
• Calculated formula: C34 N O10 S
• SMILES: S(=O)(c1ccc(cc1)C)C[C@H](OC(=O)C)c1cc(cc(c1c1cc(ccc1OC)[C@H](C(=O)OC)NC(=O)OC(C)(C)C)OC)OC
• Title of publication: Construction of the biaryl-part of vancomycin aglycon via atropo-diastereoselective Suzuki‒Miyaura coupling
• Authors of publication: Leermann, Timo; Broutin, Pierre-Emmanuel; Leroux, Frédéric R.; Colobert, Françoise
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 20
• Pages of publication: 4095
• a: 9.5048 ± 0.0003 Å
• b: 18.9754 ± 0.0006 Å
• c: 19.2401 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3470.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.393
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No