Information card for entry 4032694

Structure parameters

• Formula: C20 H24 N2 O10
• Calculated formula: C20 H24 N2 O10
• SMILES: c1c(cc(cc1C(=O)OC[C@@H]([C@@H]1C[C@@H]2[C@@H](C[C@@H]([C@H]([C@H](C=C)C)O2)O)O1)O)N(=O)=O)N(=O)=O
• Title of publication: Stereocontrolled Synthesis of Left Halves of Halichondrins.
• Authors of publication: Yahata, Kenzo; Ye, Ning; Iso, Kentaro; Ai, Yanran; Lee, Jihoon; Kishi, Yoshito
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 17
• Pages of publication: 8808 - 8830
• a: 25.2712 ± 0.001 Å
• b: 5.6984 ± 0.0002 Å
• c: 18.5928 ± 0.0007 Å
• α: 90°
• β: 129.237 ± 0.0018°
• γ: 90°
• Cell volume: 2073.8 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No