Information card for entry 4032782

Structure parameters

• Formula: C17 H26 O6
• Calculated formula: C17 H26 O6
• SMILES: O1C(=O)[C@H]2[C@@]1(CCC2(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C
• Title of publication: Enantioselective Synthesis of Functionalized β-Lactones by NHC-Catalyzed Aldol Lactonization of Ketoacids.
• Authors of publication: Mondal, Santigopal; Mukherjee, Subrata; Das, Tamal Kanti; Gonnade, Rajesh G.; Biju, Akkattu T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 17
• Pages of publication: 9223 - 9228
• a: 9.2074 ± 0.0017 Å
• b: 11.5642 ± 0.0005 Å
• c: 9.5785 ± 0.0018 Å
• α: 90°
• β: 118.017 ± 0.011°
• γ: 90°
• Cell volume: 900.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No