Information card for entry 4126444

Structure parameters

• Formula: C15 H20 O5
• Calculated formula: C15 H20 O5
• SMILES: [C@H]1(C=C[C@@H]([C@@H]2C(=O)C=C(C(=O)[C@]12C)OC)C)OCOC
• Title of publication: Total Synthesis of (-)-Nahuoic Acid Ci (Bii).
• Authors of publication: Liu, Qi; Deng, Yifan; Smith, 3rd, Amos B
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 6.7894 ± 0.0002 Å
• b: 9.3371 ± 0.0003 Å
• c: 22.2331 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1409.43 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No