Information card for entry 1501975

Structure parameters

• Formula: C28 H26 N2 O7 S
• Calculated formula: C28 H26 N2 O7 S
• SMILES: S(=O)(=O)(NC[C@@]12O[C@]3([C@@]45[C@@]1([C@@H]2[C@@H]3C=C4COC5=O)C(=O)OCC#C)C)c1cccc2c(N(C)C)cccc12.S(=O)(=O)(NC[C@]12O[C@@]3([C@]45[C@]1([C@H]2[C@H]3C=C4COC5=O)C(=O)OCC#C)C)c1cccc2c(N(C)C)cccc12
• Title of publication: Aqueous-phase deactivation and intramolecular [2 + 2 + 2] cycloaddition of oxanorbornadiene esters.
• Authors of publication: Kislukhin, Alexander A.; Higginson, Cody J.; Finn, M. G.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1832 - 1835
• a: 15.8048 ± 0.0003 Å
• b: 8.9561 ± 0.0002 Å
• c: 18.1279 ± 0.0003 Å
• α: 90°
• β: 103.548 ± 0.001°
• γ: 90°
• Cell volume: 2494.59 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No