Information card for entry 4513439

Structure parameters

• Formula: C54 H47 N4 O7
• Calculated formula: C54 H47 N4 O7
• SMILES: C1(=O)[C@@H]([C@@H]2[C@H]3[C@@H]([C@]4(C[C@@]5([C@@]6([C@@H]7[C@@H]([C@H](C(=O)N7c7ccccc7C6)Oc6ccccc6)N5c5ccc(cc5)OC)O4)C)N2c2ccc(cc2)OC)Cc2c(cccc2)N13)Oc1ccccc1
• Title of publication: Gold-Catalyzed Reactivity Reversal of Indolizidinone-Tethered β-Amino Allenes Controlled by the Stereochemistry
• Authors of publication: Alcaide, Benito; Almendros, Pedro; Fernández, Israel; Martín-Montero, Raúl; Martínez-Peña, Francisco; Ruiz, M. Pilar; Torres, M. Rosario
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 4842
• a: 12.3766 ± 0.0018 Å
• b: 16.424 ± 0.002 Å
• c: 28.578 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5809.1 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1916
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No