Information card for entry 4021598

Structure parameters

• Formula: C34 H30 N2 O2
• Calculated formula: C34 H30 N2 O2
• SMILES: [C@]12([C@@]3(CCCC1)C(=O)N(c1ccccc31)Cc1ccccc1)C(=O)N(c1ccccc21)Cc1ccccc1.[C@@]12([C@]3(CCCC1)C(=O)N(c1ccccc31)Cc1ccccc1)C(=O)N(c1ccccc21)Cc1ccccc1
• Title of publication: Diastereoselection in the Formation of Contiguous Quaternary Carbon Stereocenters by the Intramolecular Heck Reaction
• Authors of publication: Larry E. Overman; Donald A. Watson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2600 - 2608
• a: 10.2084 ± 0.0005 Å
• b: 11.64 ± 0.0006 Å
• c: 13.0573 ± 0.0006 Å
• α: 110.317 ± 0.001°
• β: 97.001 ± 0.001°
• γ: 113.599 ± 0.001°
• Cell volume: 1270.4 ± 0.11 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No