Information card for entry 1556124

Structure parameters

• Common name: frojc02
• Formula: C26 H30 I N O5
• Calculated formula: C26 H30 I N O5
• SMILES: IC1=C2[C@H](OC(=O)c3ccc(N(=O)=O)cc3)C[C@H]([C@@]1(CC/C(=C/CC/C(=C\C2=O)C)C)C)C
• Title of publication: A macrocyclic β-iodoallenolate intermediate is key: synthesis of the ABD core of phomactin A.
• Authors of publication: Ciesielski, Jennifer; Cariou, Kevin; Frontier, Alison J.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 4082 - 4085
• a: 7.7887 ± 0.0016 Å
• b: 14.737 ± 0.003 Å
• c: 21.142 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2426.7 ± 0.8 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0672
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No