Information card for entry 1516070

Structure parameters

• Formula: C23 H23 I N2 O8
• Calculated formula: C23 H23 I N2 O8
• SMILES: C=C([C@@H](C[C@@H](CCCOC(=O)c1ccc(cc1)N(=O)=O)OC(=O)c1ccc(cc1)N(=O)=O)C)I
• Title of publication: Concise and highly stereoselective synthesis of the C20-C26 building block of halichondrins and Eribulin
• Authors of publication: Shan, Mingde; Kishi, Yoshito
• Journal of publication: Organic Letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 660 - 663
• a: 7.9894 ± 0.0002 Å
• b: 11.0136 ± 0.0002 Å
• c: 14.6649 ± 0.0003 Å
• α: 90.994 ± 0.001°
• β: 105.668 ± 0.001°
• γ: 103.389 ± 0.001°
• Cell volume: 1204.27 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1503600
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No