Information card for entry 4026065

Structure parameters

• Formula: C17 H20 O5
• Calculated formula: C17 H20 O5
• SMILES: O=C1O[C@@H]([C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H]1C2(C)C)CO
• Title of publication: Total Synthesis of Lathyranoic Acid A
• Authors of publication: Li-Fang Yu; Hai-Ning Hu; Fa-Jun Nan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1448 - 1451
• a: 6.9155 ± 0.0008 Å
• b: 8.1679 ± 0.0009 Å
• c: 14.2734 ± 0.0016 Å
• α: 90°
• β: 99.078 ± 0.002°
• γ: 90°
• Cell volume: 796.14 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No