Information card for entry 1505624

Structure parameters

• Formula: C44 H62 Cl9 N3
• Calculated formula: C44 H61 Cl8.996 N3
• SMILES: [Cl-].[Cl-].ClC(Cl)Cl.[NH2+]1C2(CCc3ccccc23)[C@@H](C[C@@H]1C)C.[NH2+]1C2(c3ccccc3CC2)[C@H](C[C@H]1C)C.ClC(Cl)Cl
• Title of publication: Oxidative carbon-carbon bond formation via silyl bis-enol ethers: controlled cross-coupling for the synthesis of quaternary centers.
• Authors of publication: Clift, Michael D.; Taylor, Carla N.; Thomson, Regan J.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 4667 - 4669
• a: 23.1988 ± 0.0003 Å
• b: 9.9193 ± 0.0001 Å
• c: 41.9034 ± 0.0005 Å
• α: 90°
• β: 90.54 ± 0.001°
• γ: 90°
• Cell volume: 9642.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No