Information card for entry 4082183

Structure parameters

• Formula: C25 H38 N3 Na O
• Calculated formula: C25 H38 N3 Na O
• SMILES: [Na]1([O]2CCCC2)(N(=C(c2ccccc2)C)=Cc2ccccc2)[N](CC[N]1(C)C)(C)C
• Title of publication: Alkali-Metal-Induced C‒C Bond Cleavage and CH4Elimination in the Amido →Aza-Allyl Transformation of the (S)-N-α-(Methylbenzyl)benzylamido Anion
• Authors of publication: Andrews, Philip C.; Blair, Victoria L.; Border, Emily C.; Peatt, Anna C.; MacLellan, Jonathan G.; Thompson, Christopher D.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7509
• a: 8.955 ± 0.0018 Å
• b: 24.658 ± 0.005 Å
• c: 11.937 ± 0.002 Å
• α: 90°
• β: 111.45 ± 0.03°
• γ: 90°
• Cell volume: 2453.3 ± 1 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: 0.1302
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No