Information card for entry 4026066

Structure parameters

• Formula: C24 H23 Br O6
• Calculated formula: C24 H23 Br O6
• SMILES: Brc1ccc(C(=O)OC[C@@H]2OC(=O)[C@@H]3C([C@@H]3C[C@H]2OC(=O)c2ccccc2)(C)C)cc1
• 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: 6.6814 ± 0.0014 Å
• b: 15.308 ± 0.003 Å
• c: 11.355 ± 0.002 Å
• α: 90°
• β: 92.456 ± 0.004°
• γ: 90°
• Cell volume: 1160.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1285
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No