Information card for entry 4106552

Structure parameters

• Formula: C26.5 H26 Br Cl N2 O5
• Calculated formula: C26.5 H26 Br Cl N2 O5
• SMILES: Brc1ccc2N[C@@H]3C(=CC[C@H](C(=O)OC)[C@]43C(=O)N(c3c4cccc3)C(=O)OC(C)(C)C)c2c1.ClCCl
• Title of publication: Highly Efficient Hydrogen-Bonding Catalysis of the Diels-Alder Reaction of 3-Vinylindoles and Methyleneindolinones Provides Carbazolespirooxindole Skeletons
• Authors of publication: Bin Tan; Gloria Hernández-Torres; Carlos F. Barbas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12354 - 12357
• a: 47.974 ± 0.004 Å
• b: 9.6045 ± 0.0009 Å
• c: 11.7572 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5417.3 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No