Information card for entry 1556145

Structure parameters

• Formula: C50.5 H43 Cl I N O2
• Calculated formula: C50.5 H43 Cl I N O2
• SMILES: c12c(c(cc3ccccc13)C(O)(c1ccccc1)c1ccccc1)C[N+](Cc1c2c2c(cc1C(c1ccccc1)(O)c1ccccc1)cccc2)(C)C.ClCCl.[I-]
• Title of publication: Phase-transfer-catalyzed asymmetric conjugate cyanation of alkylidenemalonates with KCN in the presence of a Brønsted acid additive.
• Authors of publication: Liu, Yan; Shirakawa, Seiji; Maruoka, Keiji
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1230 - 1233
• a: 12.6747 ± 0.0005 Å
• b: 15.3867 ± 0.0006 Å
• c: 23.8253 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4646.5 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.3708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No