Information card for entry 4026632

Structure parameters

• Formula: C26 H30 Cl3 N3 O2
• Calculated formula: C26 H30 Cl3 N3 O2
• SMILES: ClC(Cl)Cl.O=C1N(Cc2ccccc2)[C@H](C(=O)NC(C)(C)C)C[C@@H]1c1c2ccccc2n(c1)C
• Title of publication: Enantioselective Organocatalytic Friedel-Crafts Alkylation Reaction of Indoles with 5-Hydroxyfuran-2(5H)-one: Access to Chiral γ-Lactones and γ-Lactams via a Ugi 4-Center 3-Component Reaction
• Authors of publication: Emmanuel Riguet
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8143 - 8150
• a: 10.1147 ± 0.0002 Å
• b: 15.1214 ± 0.0002 Å
• c: 17.1572 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2624.17 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0471
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No