Information card for entry 4032501

Structure parameters

• Formula: C17 H16 O6
• Calculated formula: C17 H16 O6
• SMILES: C1(=O)[C@@]23CC/C=C(\CC4=C(C(=O)C(=CC4=O)OC)[C@H]([C@H]2O3)O1)C.C1(=O)[C@]23CC/C=C(\CC4=C(C(=O)C(=CC4=O)OC)[C@@H]([C@@H]2O3)O1)C
• Title of publication: Total Synthesis and Structure Revision of (±)-Clavilactone D Through Selective Cyclization of an α,β-Dicarbonyl Peroxide.
• Authors of publication: Lv, Leiyang; Snider, Barry B.; Li, Zhiping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 10
• Pages of publication: 5487 - 5491
• a: 9.8115 ± 0.0005 Å
• b: 13.4789 ± 0.0006 Å
• c: 22.6671 ± 0.0015 Å
• α: 90°
• β: 99.671 ± 0.005°
• γ: 90°
• Cell volume: 2955.1 ± 0.3 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No