Information card for entry 4082182

Structure parameters

• Formula: C27 H38 N Na O3
• Calculated formula: C27 H38 N Na O3
• SMILES: [Na](N(=C(c1ccccc1)C)=Cc1ccccc1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 9.3243 ± 0.0019 Å
• b: 11.022 ± 0.002 Å
• c: 13.79 ± 0.003 Å
• α: 89.26 ± 0.03°
• β: 71.2 ± 0.03°
• γ: 72.66 ± 0.03°
• Cell volume: 1275.2 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1622
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No