Information card for entry 1515574

Structure parameters

• Formula: C17 H26 O5
• Calculated formula: C17 H26 O5
• SMILES: C1(=O)CCC[C@H]2[C@@H]([C@@H](CC[C@H]12)CC(=O)OCC)C(=O)OCC.C1(=O)CCC[C@@H]2[C@H]([C@H](CC[C@@H]12)CC(=O)OCC)C(=O)OCC
• Title of publication: Synthesis of natural-product-like scaffolds in unprecedented efficiency via a 12-fold branching pathway
• Authors of publication: Robbins, Diane; Newton, Annabella F.; Gignoux, Camille; Legeay, Jean-Christophe; Sinclair, Alex; Rejzek, Martin; Laxon, Carly A.; Yalamanchili, Sai K.; Lewis, William; O'Connell, Maria A.; Stockman, Robert A.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 2232
• a: 12.942 ± 0.002 Å
• b: 5.7874 ± 0.001 Å
• c: 22.755 ± 0.004 Å
• α: 90°
• β: 104.764 ± 0.003°
• γ: 90°
• Cell volume: 1648.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1409
• Residual factor for significantly intense reflections: 0.1351
• Weighted residual factors for significantly intense reflections: 0.2264
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.401
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No