Information card for entry 1506099

Structure parameters

• Formula: C33 H36 N4 O7 S2
• Calculated formula: C33 H36 N4 O7 S2
• SMILES: S(=O)(=O)(Nc1c2N(N(C)C)[C@@H]3Oc4c(cc(NS(=O)(=O)c5ccccc5)cc4)[C@@H]3[C@H](c2c(cc1)O)C)c1ccccc1.CC(=O)C.S(=O)(=O)(Nc1c2N(N(C)C)[C@H]3Oc4c(cc(NS(=O)(=O)c5ccccc5)cc4)[C@H]3[C@@H](c2c(cc1)O)C)c1ccccc1.CC(=O)C
• Title of publication: [3+2] versus [4+2] cycloadditions of quinone monoimide with azadienes: a Lewis acid-free access to 5-amino-2,3-dihydrobenzofuranes.
• Authors of publication: Lomberget, Thierry; Baragona, Fabien; Fenet, Bernard; Barret, Roland
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 18
• Pages of publication: 3919 - 3922
• a: 17.027 ± 0.005 Å
• b: 8.768 ± 0.005 Å
• c: 22.235 ± 0.005 Å
• α: 90°
• β: 99.014 ± 0.005°
• γ: 90°
• Cell volume: 3279 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No