Information card for entry 1519624

Structure parameters

• Common name: 14051d
• Formula: C36.5 H45 N O Si
• Calculated formula: C36.5 H45 N O Si
• SMILES: [Si]([C@H]([C@H]1N(C2=C(C=C1)C(=O)CCC2)Cc1ccccc1)C)(C(C)(C)C)(c1ccccc1)c1ccccc1.[Si]([C@@H]([C@@H]1N(C2=C(C=C1)C(=O)CCC2)Cc1ccccc1)C)(C(C)(C)C)(c1ccccc1)c1ccccc1.CCCCC
• Title of publication: Highly Torquoselective Electrocyclizations and Competing 1,7-Hydrogen Shifts of 1-Azatrienes with Silyl Substitution at the Allylic Carbon.
• Authors of publication: Ma, Zhi-Xiong; Patel, Ashay; Houk, K. N.; Hsung, Richard P.
• Journal of publication: Organic letters
• Year of publication: 2015
• Pages of publication: 150410083922001
• a: 17.2248 ± 0.0013 Å
• b: 7.9565 ± 0.0006 Å
• c: 45.621 ± 0.003 Å
• α: 90°
• β: 93.087 ± 0.004°
• γ: 90°
• Cell volume: 6243.2 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No