Information card for entry 4036771

Structure parameters

• Formula: C13 H25 Br O4
• Calculated formula: C13 H25 Br O4
• SMILES: Br[C@@H]([C@](O)(C(=O)OC(C)(C)C)[C@@H](O)CCC)CC
• Title of publication: Total Synthesis of (-)-Luminacin D.
• Authors of publication: Malassis, Julien; Bartlett, Nathan; Hands, Kane; Selby, Matthew D.; Linclau, Bruno
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3818 - 3837
• a: 6.0963 ± 0.0003 Å
• b: 8.7014 ± 0.0008 Å
• c: 8.705 ± 0.0008 Å
• α: 66.516 ± 0.009°
• β: 73.36 ± 0.006°
• γ: 87.831 ± 0.006°
• Cell volume: 404.25 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No