Information card for entry 4134723

Structure parameters

• Formula: C17 H27 Cl2 N O7
• Calculated formula: C17 H27 Cl2 N O7
• SMILES: ClC(Cl)[C@@](OC(=O)N)(C[C@H]1CC(=O)C[C@H]2O[C@](OC)([C@](O[C@H]12)(OC)C)C)C
• Title of publication: Stereocontrolled Synthesis of (-)-Bactobolin A.
• Authors of publication: Vojáčková, Petra; Michalska, Lucyna; Nečas, Marek; Shcherbakov, Dimitri; Böttger, Erik C; Šponer, Jiří; Šponer, Judit E; Švenda, Jakub
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 16
• Pages of publication: 7306 - 7311
• a: 9.3693 ± 0.0002 Å
• b: 9.1331 ± 0.0002 Å
• c: 12.3504 ± 0.0002 Å
• α: 90°
• β: 107.386 ± 0.002°
• γ: 90°
• Cell volume: 1008.55 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0278
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No