Information card for entry 4134727

Structure parameters

• Formula: C16 H22 Cl2 N O5
• Calculated formula: C16 H22 Cl2 N O5
• SMILES: ClC(Cl)[C@]1(OC(=O)N[C@@H]1[C@@H]1CCCC(=C1C(=O)OC(C)(C)C)O)C.ClC(Cl)[C@@]1(OC(=O)N[C@H]1[C@H]1CCCC(=C1C(=O)OC(C)(C)C)O)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: 9.6479 ± 0.0001 Å
• b: 19.6056 ± 0.0003 Å
• c: 37.8797 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7165.05 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No