Information card for entry 4026718

Structure parameters

• Formula: C74 H60 N2 O7
• Calculated formula: C74 H60 N2 O7
• SMILES: [nH]1c2C(=Cc3oc(cc3[C@@H](c2c2c1cccc2C(=O)OC)c1ccccc1)c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: One-Pot Synthesis of Indole-Fused Scaffolds via Gold-Catalyzed Tandem Annulation Reactions of 1,2-Bis(alkynyl)-2-en-1-ones with Indoles
• Authors of publication: Xin Xie; Xiangwei Du; Yifeng Chen; Yuanhong Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9175 - 9181
• a: 14.651 ± 0.003 Å
• b: 14.524 ± 0.003 Å
• c: 14.781 ± 0.003 Å
• α: 90°
• β: 114.53 ± 0.03°
• γ: 90°
• Cell volume: 2861.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No