Information card for entry 1503527

Structure parameters

• Common name: 11254a
• Formula: C20 H22 N2 O6
• Calculated formula: C20 H22 N2 O6
• SMILES: O([C@@H]1[C@@]23CCCC[C@H]2C[C@@H](C1=C)CC3)C(=O)c1c(N(=O)=O)cc(N(=O)=O)cc1
• Title of publication: A tandem 1,3-H-shift-6π-electrocyclization-cyclic 2-amido-diene intramolecular Diels-Alder cycloaddition approach to BCD-Ring of atropurpuran.
• Authors of publication: Hayashi, Ryuji; Ma, Zhi-Xiong; Hsung, Richard P.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 252 - 255
• a: 7.7364 ± 0.0003 Å
• b: 11.3727 ± 0.0005 Å
• c: 10.3702 ± 0.0005 Å
• α: 90°
• β: 93.049 ± 0.001°
• γ: 90°
• Cell volume: 911.12 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0306
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No