Information card for entry 4513935

Structure parameters

• Formula: C29 H25 N O5
• Calculated formula: C29 H25 N O5
• SMILES: O=C(OC)[C@]1(c2c3c(n(c2[C@@H]([C@H]1c1ccccc1)C(=O)C(=O)OC)C)cccc3)c1ccccc1.O=C(OC)[C@@]1(c2c3c(n(c2[C@H]([C@@H]1c1ccccc1)C(=O)C(=O)OC)C)cccc3)c1ccccc1
• Title of publication: Double C‒H Functionalization of Indoles via Three-Component Reactions/CuCl2-Catalyzed Aerobic Dehydrogenative Coupling for the Synthesis of Polyfunctional Cyclopenta[b]indoles
• Authors of publication: Jiang, Liqin; Jin, Weifeng; Hu, Wenhao
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 6146
• a: 9.2103 ± 0.0004 Å
• b: 9.7574 ± 0.0004 Å
• c: 14.5275 ± 0.0006 Å
• α: 75.23 ± 0.001°
• β: 88.275 ± 0.001°
• γ: 69.461 ± 0.001°
• Cell volume: 1179.64 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No