Information card for entry 4102478

Structure parameters

• Formula: C86 H90 N4 Na2 O14
• Calculated formula: C86 H90 N4 Na2 O14
• SMILES: [Na]12(OC(=[O]1)[C@@H]([C@@]1(c3ccccc3)C=C(C(=[O][Na]3([O]=C([C@H]([C@]4(c5ccccc5)C=C(C(=[O]2)O4)N(Cc2ccccc2)Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)O3)([OH2])[OH2])O1)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)([OH2])[OH2].C(=O)(C)C.C(=O)(C)C
• Title of publication: Gold-Catalyzed Three-Component Tandem Process: An Efficient and Facile Assembly of Complex Butenolides from Alkynes, Amines, and Glyoxylic Acid
• Authors of publication: Qiang Zhang; Ming Cheng; Xiaoyu Hu; Bo-Gang Li; Jian-Xin Ji
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7256 - 7257
• a: 9.974 ± 0.002 Å
• b: 13.917 ± 0.003 Å
• c: 15.741 ± 0.003 Å
• α: 96.21 ± 0.03°
• β: 100.13 ± 0.03°
• γ: 110.94 ± 0.03°
• Cell volume: 1973.8 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No